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prompt
string
completion
string
split
string
pair_id
string
ranking_query_id
string
ranking_member_index
int64
ranking_candidate_row_count
int64
ranking_candidate_parent_count
int64
retrieval_parent_rank
int64
retrieval_parent_context_index
int64
retrieval_parent_context_count
int64
task_id
string
source_id
string
retrieval_strategy
string
query_record_id
string
retrieval_record_id
string
query_benchmark_row_id
string
retrieval_benchmark_row_id
string
query_molecule_identity_key
string
retrieval_molecule_identity_key
string
query_smiles
string
retrieval_smiles
string
query_condition_group
string
retrieval_condition_group
string
query_condition_scope
string
retrieval_condition_scope
string
query_condition_atoms
list
retrieval_condition_atoms
list
candidate_context_relation
string
query_source_record_count
int64
retrieval_source_record_count
int64
query_agreement_fraction
float64
retrieval_agreement_fraction
float64
query_gold_Y
int64
retrieval_gold_Y
int64
ranking_balance_label
string
query_geometry_value
float64
retrieval_geometry_value
float64
absolute_geometry_difference
float64
calibration_sample_standard_deviation
float64
target_distribution
dict
canonical_endpoint_key
string
assay_concept
string
measurement_kind
string
metadata
dict
absolute_canonical_value_difference
float64
standardized_canonical_value_difference
float64
sd_logistic_similarity
float64
target_train_sample_standard_deviation
float64
target_a
float64
target_b
float64
label_mode
string
binary_label
int64
is_decisive
bool
morgan_tanimoto_similarity
float64
graph_a_position
int64
graph_b_position
int64
graph_offset
int64
representation
string
pair_bucket_key
string
query_parent_id
string
retrieval_parent_id
string
query_scaffold
string
retrieval_scaffold
string
query_evidence
dict
retrieval_evidence
dict
bucket_total_record_count
int64
bucket_train_record_count
int64
bucket_train_parent_count
int64
evaluation_regime
string
calibration_scope
string
logit_geometry_transform
string
query_source_payload_json
string
retrieval_source_payload_json
string
level
string
level_family
string
query_source_row_uid
string
retrieval_source_row_uid
string
upstream_pair_bucket_key
string
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC(C)COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C#N)c(N[C@H]2[C@@H](C(N)=O)[C@@H]3C=C[C@H]2C3)n1</SMILES> - Assay interpretation conditions: Reference compound comparator within the same...
(B)
train
ac803ebfb287559a0b20fda62b101efb388894353d3d08c0f453118593deed1b
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:7e296e9363750f24fbdea0cde622ccdcc0e2b7123ddb58fc8773ed7888c0dbd8
carcinogens:4e7e7a0439fe575a8eed23fcd83ad69079a8966af8f9cfc7092529a908e4ed0c
carcinogens:7e296e9363750f24fbdea0cde622ccdcc0e2b7123ddb58fc8773ed7888c0dbd8
carcinogens:4e7e7a0439fe575a8eed23fcd83ad69079a8966af8f9cfc7092529a908e4ed0c
WVUNYSQLFKLYNI-AATRIKPKSA-N
UXBPLRFFIZKKDS-SMABIVBASA-N
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
CC(C)COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C#N)c(N[C@H]2[C@@H](C(N)=O)[C@@H]3C=C[C@H]2C3)n1
["carcinogens_v1","proliferation or DNA synthesis","nM","__unknown__","cell growth inhibition assay (IC50)","L3"]
["carcinogens_v1","proliferation or DNA synthesis","nM","__unknown__","cell growth inhibition assay (IC50)","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_method=Cell proliferation inhibition assay with IC50 determination in tissue culture", "biological_test_system=MCF-7 breast carcinoma cell line; in-vitro tissue culture; Homo sapiens; low EGF-R expression", "canonical_assay_context=cell growth inhibition assay (IC50)", "canonical_measurement_scale_id=_...
[ "assay_interpretation_conditions=Reference compound comparator within the same four-cell-line panel.", "assay_method=Antiproliferative growth inhibition assay (IC50 determination)", "biological_test_system=JHH7 hepatocellular carcinoma cell line, Homo sapiens", "canonical_assay_context=cell growth inhibition ...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
3.556303
2.450249
1.106053
1.035632
{ "nontransfer": 0.9987457801937603, "transfer": 0.0012542198062396885 }
["carcinogens_v1","proliferation or DNA synthesis","nM","__unknown__","cell growth inhibition assay (IC50)","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"proliferation or DNA synthesis\",\"nM\",\"__unknown__\",\"cell growth inhibition assay (IC50)\"...
3,318
1.067999
0.001254
1.035632
0.001254
0.998746
safety_canonical_v27
0
true
0.245763
-1
-1
-1
indirect_record
["carcinogens_v1","proliferation or DNA synthesis","nM","__unknown__","cell growth inhibition assay (IC50)","L3"]
WVUNYSQLFKLYNI-AATRIKPKSA-N
UXBPLRFFIZKKDS-SMABIVBASA-N
c1ccc(Nc2ccnc3ccccc23)cc1
C1=CC2CC1CC2Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1
{ "aggregation_method": "individual_record", "display_measurement_text": "3600", "display_unit_text": "nM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3600, "aggregate_max": 3600, "aggregate_q1": 3600, "aggregate_...
{ "aggregation_method": "individual_record", "display_measurement_text": "282", "display_unit_text": "nM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 282, "aggregate_max": 282, "aggregate_q1": 282, "aggregate_q3":...
280
273
177
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":null,"assay_method":"Cell proliferation inhibition assay with IC50 determination in tissue culture","biological_test_system":"MCF-7 breast carcinoma cell line; in-vitro tissue culture; Homo sapiens; low EGF-R expression","canonical_assay_context":"cell growth inhibition assay (IC50)",...
{"assay_interpretation_conditions":"Reference compound comparator within the same four-cell-line panel.","assay_method":"Antiproliferative growth inhibition assay (IC50 determination)","biological_test_system":"JHH7 hepatocellular carcinoma cell line, Homo sapiens","canonical_assay_context":"cell growth inhibition assa...
L3
gold_v1
sr_a2d1e5ea1521406e9214a07802305112
sr_b5fae9d001fb4f909084119d53b96795
["carcinogens_v1","proliferation or DNA synthesis","nM","__unknown__","cell growth inhibition assay (IC50)"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CCOC(=O)c1ccc(NC(=O)CSC(CC(=O)c2sc(Nc3ccccn3)nc2C)c2ccccc2F)cc1</SMILES> - Assay interpretation conditions: IC50 reported as M ± SD. - Assay method: MTT reduction assay, IC50 de...
(B)
train
3304e535e1f8325ab5d13022f0496d5c6006759ed5f1106fcf3e3c10e94b70f4
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:06107420a05a165b92e74a6ecf0a50a0c8eb349cb65426ad072a190946925c32
carcinogens:783c3a6b2b77ad603c04d5e64533ad740b36afb3e03765824d6a6440bbf7fe7a
carcinogens:06107420a05a165b92e74a6ecf0a50a0c8eb349cb65426ad072a190946925c32
carcinogens:783c3a6b2b77ad603c04d5e64533ad740b36afb3e03765824d6a6440bbf7fe7a
WHZWWLCYXHEKOB-UHFFFAOYSA-N
RTRVDZMQJAKYQV-UHFFFAOYSA-N
CCOC(=O)c1ccc(NC(=O)C(c2ccccc2)N(C(=O)c2ccccc2C)c2ccccc2)cc1
CCOC(=O)c1ccc(NC(=O)CSC(CC(=O)c2sc(Nc3ccccn3)nc2C)c2ccccc2F)cc1
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay (IC50)","L3"]
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay (IC50)","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_method=MTT microculture reduction assay", "biological_test_system=WI-38 normal fibroblast cell line, human, in vitro", "canonical_assay_context=MTT assay (IC50)", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=IC50 for inhibition of cell viability", "endpoint_name=cell_viability_or...
[ "assay_interpretation_conditions=IC50 reported as M ± SD.", "assay_method=MTT reduction assay, IC50 determination", "biological_test_system=HCT-116 colon cancer cell line, human, in vitro", "canonical_assay_context=MTT assay (IC50)", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=IC50 (co...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
0.123525
0.786041
0.662516
0.864106
{ "nontransfer": 0.9750853132022578, "transfer": 0.024914686797742187 }
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay (IC50)","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M\",\"__unknown__\",\"MTT assay (IC50)\",\"L3\"]", "q...
4.781
0.766707
0.024915
0.864106
0.024915
0.975085
safety_canonical_v27
0
true
0.290323
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay (IC50)","L3"]
WHZWWLCYXHEKOB-UHFFFAOYSA-N
RTRVDZMQJAKYQV-UHFFFAOYSA-N
O=C(Nc1ccccc1)C(c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1
O=C(CSC(CC(=O)c1cnc(Nc2ccccn2)s1)c1ccccc1)Nc1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "1.329", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1.329, "aggregate_max": 1.329, "aggregate_q1": 1.329, "aggreg...
{ "aggregation_method": "individual_record", "display_measurement_text": "6.11", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 6.11, "aggregate_max": 6.11, "aggregate_q1": 6.11, "aggregate_...
1,392
1,368
880
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":null,"assay_method":"MTT microculture reduction assay","biological_test_system":"WI-38 normal fibroblast cell line, human, in vitro","canonical_assay_context":"MTT assay (IC50)","canonical_measurement_scale_id":"__unknown__","confidence":0.9,"effect_direction":"decreased","endpoint_me...
{"assay_interpretation_conditions":"IC50 reported as M \u00b1 SD.","assay_method":"MTT reduction assay, IC50 determination","biological_test_system":"HCT-116 colon cancer cell line, human, in vitro","canonical_assay_context":"MTT assay (IC50)","canonical_measurement_scale_id":"__unknown__","confidence":0.93,"effect_dir...
L3
gold_v1
sr_b282333c73b14c37974b14b142af774e
sr_940539057d7d48df8901d62f02358fc1
["carcinogens_v1","cell viability or survival","µM","__unknown__","MTT assay (IC50)"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)Nc3ccc(C(C)C)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC</SMILES> - Assay interpretation conditions: Cytotoxicity/viability endpoint. - Assay m...
(B)
train
fd2c93d852a04f3ff91eaa4c2ac7be533f9f812c8fe73819eeb4e11b8573884c
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:b93280278022b45e6438eab5fe665d87e53563840f8872bc2631ba83e4afb8f6
carcinogens:f84a762fa82aba7a73e26461459192c7ba3599fc6767bfcb4e288d553337db90
carcinogens:b93280278022b45e6438eab5fe665d87e53563840f8872bc2631ba83e4afb8f6
carcinogens:f84a762fa82aba7a73e26461459192c7ba3599fc6767bfcb4e288d553337db90
WXDCPCOGKPVYIN-QNMIOERPSA-N
ZNGCDWOWEZBNJC-ALMBTRMVSA-N
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)Nc3ccc(C(C)C)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT cell viability/proliferation IC50","L3"]
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT cell viability/proliferation IC50","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Cytotoxicity/viability endpoint.", "assay_method=MTT colorimetric assay, IC50 determination", "biological_test_system=DU-145 human prostate cancer cell line, in vitro, Homo sapiens", "canonical_assay_context=MTT cell viability/proliferation IC50", "canonical_measurement_scal...
[ "assay_interpretation_conditions=Cytotoxicity/viability endpoint.", "assay_method=MTT colorimetric assay, IC50 determination", "biological_test_system=DU-145 human prostate cancer cell line, in vitro, Homo sapiens", "canonical_assay_context=MTT cell viability/proliferation IC50", "canonical_measurement_scal...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
0.897077
1.777717
0.88064
0.798862
{ "nontransfer": 0.9991102487207547, "transfer": 0.0008897512792452363 }
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT cell viability/proliferation IC50","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M\",\"__unknown__\",\"MTT cell viability/proliferation IC...
52.05
1.102368
0.00089
0.798862
0.00089
0.99911
safety_canonical_v27
0
true
0.780822
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT cell viability/proliferation IC50","L3"]
WXDCPCOGKPVYIN-QNMIOERPSA-N
ZNGCDWOWEZBNJC-ALMBTRMVSA-N
O=C1OCC2C(NC(=S)Nc3ccccc3)c3cc4c(cc3C(c3ccccc3)C12)OCO4
O=C1OCC2C(NC(=S)Nc3ccccc3)c3cc4c(cc3C(c3ccccc3)C12)OCO4
{ "aggregation_method": "individual_record", "display_measurement_text": "7.89", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 7.89, "aggregate_max": 7.89, "aggregate_q1": 7.89, "aggregate_...
{ "aggregation_method": "individual_record", "display_measurement_text": "59.94", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 59.94, "aggregate_max": 59.94, "aggregate_q1": 59.94, "aggreg...
523
499
384
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":"Cytotoxicity/viability endpoint.","assay_method":"MTT colorimetric assay, IC50 determination","biological_test_system":"DU-145 human prostate cancer cell line, in vitro, Homo sapiens","canonical_assay_context":"MTT cell viability/proliferation IC50","canonical_measurement_scale_id":"...
{"assay_interpretation_conditions":"Cytotoxicity/viability endpoint.","assay_method":"MTT colorimetric assay, IC50 determination","biological_test_system":"DU-145 human prostate cancer cell line, in vitro, Homo sapiens","canonical_assay_context":"MTT cell viability/proliferation IC50","canonical_measurement_scale_id":"...
L3
gold_v1
sr_c84797890d6e40f28fe659e174df924e
sr_561ec91cc3e94e4ab91d97daeeba7ba8
["carcinogens_v1","cell viability or survival","µM","__unknown__","MTT cell viability/proliferation IC50"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CCO</SMILES> - Assay interpretation conditions: Proliferation inhibition was dose-dependent; the authors interpret the cytotoxic effect as dose-dependent, so the growth-inhibiti...
(A)
train
980df010fcdf517e7024a0b92269effe4aed70b9b5c65673109219c33b4ed355
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:2fff75d1abeb4f201070fcbc76a35b37503cafd1837b6457112a15d410c7beef
carcinogens:27a1faac15667e54b6d19c16e7040a477f97dc2fcd7c36181442889bc9443aae
carcinogens:2fff75d1abeb4f201070fcbc76a35b37503cafd1837b6457112a15d410c7beef
carcinogens:27a1faac15667e54b6d19c16e7040a477f97dc2fcd7c36181442889bc9443aae
GRYLNZFGIOXLOG-UHFFFAOYSA-N
LFQSCWFLJHTTHZ-UHFFFAOYSA-N
O=[N+]([O-])O
CCO
["carcinogens_v1","proliferation or DNA synthesis","\u00b5mol/L","__unknown__","cell proliferation assay","L3"]
["carcinogens_v1","proliferation or DNA synthesis","\u00b5mol/L","__unknown__","cell proliferation assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Antiproliferative endpoint; maximum inhibition observed at 100 µmol/L", "assay_method=Cellular proliferation inhibition (ID50) assay", "biological_test_system=SK-N-MC human neuroblastoma cells, in vitro", "canonical_assay_context=cell proliferation assay", "canonical_measure...
[ "assay_interpretation_conditions=Proliferation inhibition was dose-dependent; the authors interpret the cytotoxic effect as dose-dependent, so the growth-inhibition endpoint is coupled to increasing concentrations of GA.", "assay_method=In vitro cell proliferation inhibition assay with IC50 determination", "bio...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
1.69897
1.517196
0.181774
0.843552
{ "nontransfer": 0.13644524064280183, "transfer": 0.8635547593571982 }
["carcinogens_v1","proliferation or DNA synthesis","\u00b5mol/L","__unknown__","cell proliferation assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"proliferation or DNA synthesis\",\"\\u00b5mol/L\",\"__unknown__\",\"cell proliferation assay\",...
17.1
0.215487
0.863555
0.843552
0.863555
0.136445
safety_canonical_v27
1
true
0.076923
-1
-1
-1
indirect_record
["carcinogens_v1","proliferation or DNA synthesis","\u00b5mol/L","__unknown__","cell proliferation assay","L3"]
GRYLNZFGIOXLOG-UHFFFAOYSA-N
LFQSCWFLJHTTHZ-UHFFFAOYSA-N
parent:GRYLNZFGIOXLOG-UHFFFAOYSA-N
parent:LFQSCWFLJHTTHZ-UHFFFAOYSA-N
{ "aggregation_method": "individual_record", "display_measurement_text": "50", "display_unit_text": "µmol/L", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 50, "aggregate_max": 50, "aggregate_q1": 50, "aggregate_q3":...
{ "aggregation_method": "individual_record", "display_measurement_text": "32.9", "display_unit_text": "µmol/L", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 32.9, "aggregate_max": 32.9, "aggregate_q1": 32.9, "aggreg...
26
25
18
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":"Antiproliferative endpoint; maximum inhibition observed at 100 \u00b5mol/L","assay_method":"Cellular proliferation inhibition (ID50) assay","biological_test_system":"SK-N-MC human neuroblastoma cells, in vitro","canonical_assay_context":"cell proliferation assay","canonical_measureme...
{"assay_interpretation_conditions":"Proliferation inhibition was dose-dependent; the authors interpret the cytotoxic effect as dose-dependent, so the growth-inhibition endpoint is coupled to increasing concentrations of GA.","assay_method":"In vitro cell proliferation inhibition assay with IC50 determination","biologic...
L3
gold_v1
sr_d534228d70aa4af699c44dcc06028c0e
sr_61b6fce25b5e419ab55b4b6f6912c5c5
["carcinogens_v1","proliferation or DNA synthesis","µmol/L","__unknown__","cell proliferation assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>C=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(F)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O</SMILES> - Assay interpretation conditions: CCK-8 assay; IC50 mean ± SEM ...
(A)
train
58dfd85c96bc99687edfb607f4f1fb7a67293a3228125ad4be313c5b36c77303
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:5c82d94ca8e5102c4dfb87822f3d1007adeda029897f5bf3cdb7aae07f974e16
carcinogens:f88a5c836b4394231224652c54ca556884156cc1edb2a65fe53290508cea6263
carcinogens:5c82d94ca8e5102c4dfb87822f3d1007adeda029897f5bf3cdb7aae07f974e16
carcinogens:f88a5c836b4394231224652c54ca556884156cc1edb2a65fe53290508cea6263
RCINICONZNJXQF-MZXODVADSA-N
BJSCSLYCYKSNJF-ULLBHDERSA-N
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
C=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(F)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","CCK-8 cell viability assay","L3"]
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","CCK-8 cell viability assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Viability decreased in a dose- and time-dependent manner relative to untreated control; CCK-8 readout used as a direct viability endpoint.", "assay_method=CCK-8 cell viability/proliferation assay (colorimetric metabolic readout)", "biological_test_system=MDA-MB-231 human breast ...
[ "assay_interpretation_conditions=CCK-8 assay; IC50 mean ± SEM from at least three independent experiments; Paclitaxel positive control. Reported as having potent inhibiting activity on HepG2 cell line.", "assay_method=CCK-8 cell viability (cytotoxicity) assay", "biological_test_system=in-vitro; human hepatic ca...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
0.643453
0.491362
0.152091
0.777387
{ "nontransfer": 0.11470449816976291, "transfer": 0.8852955018302371 }
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","CCK-8 cell viability assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M\",\"__unknown__\",\"CCK-8 cell viability assay\",\"L3\"...
1.3
0.195644
0.885296
0.777387
0.885296
0.114704
safety_canonical_v27
1
true
0.231405
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","CCK-8 cell viability assay","L3"]
RCINICONZNJXQF-MZXODVADSA-N
BJSCSLYCYKSNJF-ULLBHDERSA-N
O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1
C=C1C(=O)C23C4CC5CCCCC5(CO4)C2CCC1C3OC(=O)c1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "4.4", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 4.4, "aggregate_max": 4.4, "aggregate_q1": 4.4, "aggregate_q3":...
{ "aggregation_method": "individual_record", "display_measurement_text": "3.1", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3.1, "aggregate_max": 3.1, "aggregate_q1": 3.1, "aggregate_q3":...
228
218
126
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":"Viability decreased in a dose- and time-dependent manner relative to untreated control; CCK-8 readout used as a direct viability endpoint.","assay_method":"CCK-8 cell viability/proliferation assay (colorimetric metabolic readout)","biological_test_system":"MDA-MB-231 human breast can...
{"assay_interpretation_conditions":"CCK-8 assay; IC50 mean \u00b1 SEM from at least three independent experiments; Paclitaxel positive control. Reported as having potent inhibiting activity on HepG2 cell line.","assay_method":"CCK-8 cell viability (cytotoxicity) assay","biological_test_system":"in-vitro; human hepatic ...
L3
gold_v1
sr_348d4b2dc0524251a6226fc9ebbbabfc
sr_451abf2ff3514315b45d8766c3cca941
["carcinogens_v1","cell viability or survival","µM","__unknown__","CCK-8 cell viability assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1cc(-c2nc3cc(/C=C4\SC(=O)N(Cc5cc(OC)c(OC)c(OC)c5)C4=O)ccc3[nH]2)ccc1OCC(C)C</SMILES> - Assay method: MTT reduction assay (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium...
(B)
train
5846934e927acc6a870a25e7b3aa80da83fa1ee83547aa6a897fe7947114d91c
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:6ef8c5b4de5c0743c12bbb4fed46b1e8372d5e30e81958c020ca4c568a582b78
carcinogens:2277cceaa3f72fbefa23cbaf9fae5461ade84e0ba078d2894861ef64a12b6a6d
carcinogens:6ef8c5b4de5c0743c12bbb4fed46b1e8372d5e30e81958c020ca4c568a582b78
carcinogens:2277cceaa3f72fbefa23cbaf9fae5461ade84e0ba078d2894861ef64a12b6a6d
KADMPCJRANCNFW-ZDLGFXPLSA-N
NPHOTAUVQSGGOR-MUXKCCDJSA-N
COc1ccc2[nH]c(=O)c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)cc2c1
COc1cc(-c2nc3cc(/C=C4\SC(=O)N(Cc5cc(OC)c(OC)c(OC)c5)C4=O)ccc3[nH]2)ccc1OCC(C)C
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay (IC50)","L3"]
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay (IC50)","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Cytotoxicity (anti-proliferative) endpoint measured by MTT", "assay_method=MTT reduction assay, sub-IC50 treatment concentration, reporting IC50 for anti-proliferative/cytotoxic activity", "biological_test_system=In-vitro; Caco-2 cell line (colorectal cancer), human; cancer cell...
[ "assay_method=MTT reduction assay (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide reduction)", "biological_test_system=In vitro; HeLa human cervical cancer cell line; Homo sapiens", "canonical_assay_context=MTT assay (IC50)", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=IC50...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
1.916454
-0.60206
2.518514
0.864106
{ "nontransfer": 0.9999999999879972, "transfer": 1.2002852380315056e-11 }
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay (IC50)","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M\",\"__unknown__\",\"MTT assay (IC50)\",\"L3\"]", "q...
82.25
2.914588
0
0.864106
0
1
safety_canonical_v27
0
true
0.30303
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay (IC50)","L3"]
KADMPCJRANCNFW-ZDLGFXPLSA-N
NPHOTAUVQSGGOR-MUXKCCDJSA-N
O=C(CN1C(=O)SC(=Cc2cc3ccccc3[nH]c2=O)C1=O)Nc1ccccc1
O=C1SC(=Cc2ccc3[nH]c(-c4ccccc4)nc3c2)C(=O)N1Cc1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "82.5", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 82.5, "aggregate_max": 82.5, "aggregate_q1": 82.5, "aggregate_...
{ "aggregation_method": "individual_record", "display_measurement_text": "0.25", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 0.25, "aggregate_max": 0.25, "aggregate_q1": 0.25, "aggregate_...
1,392
1,368
880
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":"Cytotoxicity (anti-proliferative) endpoint measured by MTT","assay_method":"MTT reduction assay, sub-IC50 treatment concentration, reporting IC50 for anti-proliferative/cytotoxic activity","biological_test_system":"In-vitro; Caco-2 cell line (colorectal cancer), human; cancer cell li...
{"assay_interpretation_conditions":null,"assay_method":"MTT reduction assay (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide reduction)","biological_test_system":"In vitro; HeLa human cervical cancer cell line; Homo sapiens","canonical_assay_context":"MTT assay (IC50)","canonical_measurement_scale_id":"__u...
L3
gold_v1
sr_41b8cf2e11e34e3a96660838957a29df
sr_421361902326451d9be3e62ef18a1c78
["carcinogens_v1","cell viability or survival","µM","__unknown__","MTT assay (IC50)"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC(=O)c1sc(NN=C2c3ccccc3-c3nc4ccccc4nc32)nc1C</SMILES> - Assay interpretation conditions: Remarkable activity against HepG-2; also 12.26 ± 0.94 (HCT-116) and 14 ± 1.03 (MCF-7). ...
(B)
train
b138da5420cd9256dea2f84be622f4a1b8269a3a05111bd846974af713244624
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:aab8723fa5419cc731cae8b4721951cd86be3a0041bff061764cc72fbdf58e19
carcinogens:011d12dcf8f1782b116aed3c1acaf921b727e8415eccbd9b0f4f9f457bf3e0fe
carcinogens:aab8723fa5419cc731cae8b4721951cd86be3a0041bff061764cc72fbdf58e19
carcinogens:011d12dcf8f1782b116aed3c1acaf921b727e8415eccbd9b0f4f9f457bf3e0fe
CTFVFFMLSUYFIP-BGABXYSRSA-N
XQLQEVCRTHVBLY-UHFFFAOYSA-N
CN(C)CCCNC(=O)c1cccc2nc3c(nc12)-c1ccccc1/C3=N\OCCCN(C)C
CC(=O)c1sc(NN=C2c3ccccc3-c3nc4ccccc4nc32)nc1C
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M","__unknown__","cell viability/growth inhibition assay (IC50)","L3"]
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M","__unknown__","cell viability/growth inhibition assay (IC50)","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_method=antiproliferative activity (cell growth IC50 determination)", "biological_test_system=in-vitro human hepatocellular carcinoma cell line Huh-7 (liver carcinoma)", "canonical_assay_context=cell viability/growth inhibition assay (IC50)", "canonical_measurement_scale_id=__unknown__", "endpoint_mea...
[ "assay_interpretation_conditions=Remarkable activity against HepG-2; also 12.26 ± 0.94 (HCT-116) and 14 ± 1.03 (MCF-7).", "assay_method=in vitro cytotoxic/antiproliferative IC50 assay", "biological_test_system=human hepatic cancer cell line HepG-2, in vitro", "canonical_assay_context=cell viability/growth inh...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
-0.19382
0.994317
1.188137
0.714881
{ "nontransfer": 0.9999966949852379, "transfer": 0.000003305014762144103 }
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M","__unknown__","cell viability/growth inhibition assay (IC50)","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"proliferation or DNA synthesis\",\"\\u00b5M\",\"__unknown__\",\"cell viability/growth inhibitio...
9.23
1.662007
0.000003
0.714881
0.000003
0.999997
safety_canonical_v27
0
true
0.315789
-1
-1
-1
indirect_record
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M","__unknown__","cell viability/growth inhibition assay (IC50)","L3"]
CTFVFFMLSUYFIP-BGABXYSRSA-N
XQLQEVCRTHVBLY-UHFFFAOYSA-N
N=C1c2ccccc2-c2nc3ccccc3nc21
c1ccc2c(c1)C(=NNc1nccs1)c1nc3ccccc3nc1-2
{ "aggregation_method": "individual_record", "display_measurement_text": "0.64", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 0.64, "aggregate_max": 0.64, "aggregate_q1": 0.64, "aggregate_...
{ "aggregation_method": "individual_record", "display_measurement_text": "9.87", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 9.87, "aggregate_max": 9.87, "aggregate_q1": 9.87, "aggregate_...
57
57
51
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":null,"assay_method":"antiproliferative activity (cell growth IC50 determination)","biological_test_system":"in-vitro human hepatocellular carcinoma cell line Huh-7 (liver carcinoma)","canonical_assay_context":"cell viability/growth inhibition assay (IC50)","canonical_measurement_scale...
{"assay_interpretation_conditions":"Remarkable activity against HepG-2; also 12.26 \u00b1 0.94 (HCT-116) and 14 \u00b1 1.03 (MCF-7).","assay_method":"in vitro cytotoxic/antiproliferative IC50 assay","biological_test_system":"human hepatic cancer cell line HepG-2, in vitro","canonical_assay_context":"cell viability/grow...
L3
gold_v1
sr_c9e77cb2f4a44ef4929485bd88f0128d
sr_6bc645dfdbf7480d910f52287794cf61
["carcinogens_v1","proliferation or DNA synthesis","µM","__unknown__","cell viability/growth inhibition assay (IC50)"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1cc(OC)cc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)c1</SMILES> - Assay interpretation conditions: Clonogenic survival/cytotoxicity; selectivity (IC50 NFF/MM96L) = 2.6. - Ass...
(A)
train
13f1d2ddf029d8757ae692df403b31e46a7a305e32314e710949cf6bee6f3ca8
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:3c178b7dc23a479f265c352062d56b37e6afd5ec95107c9057bbaf42f51e8d76
carcinogens:74d55176c92e83df8fb33a0463543112f2e0771f6e67a3dbcde22e5713252c38
carcinogens:3c178b7dc23a479f265c352062d56b37e6afd5ec95107c9057bbaf42f51e8d76
carcinogens:74d55176c92e83df8fb33a0463543112f2e0771f6e67a3dbcde22e5713252c38
QGZKDVFQNNGYKY-UHFFFAOYSA-N
XPJWQNMMYQJMNW-FQEVSTJZSA-N
N
COc1cc(OC)cc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)c1
["carcinogens_v1","clonogenic survival","\u00b5M","__unknown__","clonogenic survival assay","L3"]
["carcinogens_v1","clonogenic survival","\u00b5M","__unknown__","clonogenic survival assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Fancc− mutant cells exhibit acute sensitivity to cisplatin; confirmed to reproduce previously reported sensitivity. BRCA1 loss abrogates the toxic effect at 2.5 µM where only 5-10% of Fancc− cells survive.", "assay_method=Clonogenic survival assay with increasing concentrations of...
[ "assay_interpretation_conditions=Clonogenic survival/cytotoxicity; selectivity (IC50 NFF/MM96L) = 2.6.", "assay_method=Clonogenic survival assay with SRB staining and cell count", "biological_test_system=MM96L human melanoma cells (in vitro)", "canonical_assay_context=clonogenic survival assay", "canonical_...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
-0.09691
0.230449
0.327359
0.868813
{ "nontransfer": 0.44223137383218836, "transfer": 0.5577686261678116 }
["carcinogens_v1","clonogenic survival","\u00b5M","__unknown__","clonogenic survival assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"clonogenic survival\",\"\\u00b5M\",\"__unknown__\",\"clonogenic survival assay\",\"L3\"]", ...
0.9
0.376789
0.557769
0.868813
0.557769
0.442231
safety_canonical_v27
1
false
0
-1
-1
-1
indirect_record
["carcinogens_v1","clonogenic survival","\u00b5M","__unknown__","clonogenic survival assay","L3"]
QGZKDVFQNNGYKY-UHFFFAOYSA-N
XPJWQNMMYQJMNW-FQEVSTJZSA-N
parent:QGZKDVFQNNGYKY-UHFFFAOYSA-N
O=C(CNC(=O)c1ccccc1)NCc1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "0.8", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 0.8, "aggregate_max": 0.8, "aggregate_q1": 0.8, "aggregate_q3":...
{ "aggregation_method": "individual_record", "display_measurement_text": "1.7", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1.7, "aggregate_max": 1.7, "aggregate_q1": 1.7, "aggregate_q3":...
94
90
71
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":"Fancc\u2212 mutant cells exhibit acute sensitivity to cisplatin; confirmed to reproduce previously reported sensitivity. BRCA1 loss abrogates the toxic effect at 2.5 \u00b5M where only 5-10% of Fancc\u2212 cells survive.","assay_method":"Clonogenic survival assay with increasing conc...
{"assay_interpretation_conditions":"Clonogenic survival/cytotoxicity; selectivity (IC50 NFF/MM96L) = 2.6.","assay_method":"Clonogenic survival assay with SRB staining and cell count","biological_test_system":"MM96L human melanoma cells (in vitro)","canonical_assay_context":"clonogenic survival assay","canonical_measure...
L3
gold_v1
sr_8a184acca26d49e2b6fe7412ca30a44b
sr_7c7bc2b9d77b45c3a4700593adb70a7f
["carcinogens_v1","clonogenic survival","µM","__unknown__","clonogenic survival assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1</SMILES> - Assay interpretation conditions: Growth-inhibition readout; dat...
(B)
train
44d69d94b17882bddf2952e930122ddd6a03064b31a21e82ee75e5ea88e0665d
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:1b38ab2f45435491f49195613491f1a485709b7ce7ae0e424915cc1946b13380
carcinogens:ab2d47ba94fe6503ff4dbe0487f0a4e97d081632fee18b99a7bb1910d3530f66
carcinogens:1b38ab2f45435491f49195613491f1a485709b7ce7ae0e424915cc1946b13380
carcinogens:ab2d47ba94fe6503ff4dbe0487f0a4e97d081632fee18b99a7bb1910d3530f66
NXPQSFVKBBHKOK-UHFFFAOYSA-N
SRVYTIFEXUTLAJ-UHFFFAOYSA-N
COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCc2ccc(Br)cc2)c1
COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M (IC50)","__unknown__","Antiproliferative IC50","L3"]
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M (IC50)","__unknown__","Antiproliferative IC50","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_method=anti-proliferation activity assay (IC50 determination)", "biological_test_system=A549 human lung carcinoma cell line, in vitro, Homo sapiens", "canonical_assay_context=Antiproliferative IC50", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=inhibition of cell proliferation (hal...
[ "assay_interpretation_conditions=Growth-inhibition readout; data are the average of three independent experiments; concurrent cytotoxicity not separately scored here", "assay_method=Anti-proliferation activity assay (IC50 determination, 72 h exposure)", "biological_test_system=in-vitro; A549 human lung carcinom...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
-0.677781
0.08636
0.764141
0.827634
{ "nontransfer": 0.9946899415174658, "transfer": 0.005310058482534137 }
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M (IC50)","__unknown__","Antiproliferative IC50","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"proliferation or DNA synthesis\",\"\\u00b5M (IC50)\",\"__unknown__\",\"Antiproliferative IC50\"...
1.01
0.923283
0.00531
0.827634
0.00531
0.99469
safety_canonical_v27
0
true
0.236641
-1
-1
-1
indirect_record
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M (IC50)","__unknown__","Antiproliferative IC50","L3"]
NXPQSFVKBBHKOK-UHFFFAOYSA-N
SRVYTIFEXUTLAJ-UHFFFAOYSA-N
O=C(NCCc1ccccc1)c1cccc(C2SCC(=O)N2c2ccccc2)c1
O=C(CCCCCCCC(=O)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)N=[SH](=O)Cc1cccc(Nc2ncnc(-c3ccccc3)n2)c1
{ "aggregation_method": "individual_record", "display_measurement_text": "0.21", "display_unit_text": "µM (IC50)", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 0.21, "aggregate_max": 0.21, "aggregate_q1": 0.21, "agg...
{ "aggregation_method": "individual_record", "display_measurement_text": "1.22", "display_unit_text": "µM (IC50)", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1.22, "aggregate_max": 1.22, "aggregate_q1": 1.22, "agg...
30
30
25
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":null,"assay_method":"anti-proliferation activity assay (IC50 determination)","biological_test_system":"A549 human lung carcinoma cell line, in vitro, Homo sapiens","canonical_assay_context":"Antiproliferative IC50","canonical_measurement_scale_id":"__unknown__","confidence":0.95,"effe...
{"assay_interpretation_conditions":"Growth-inhibition readout; data are the average of three independent experiments; concurrent cytotoxicity not separately scored here","assay_method":"Anti-proliferation activity assay (IC50 determination, 72 h exposure)","biological_test_system":"in-vitro; A549 human lung carcinoma c...
L3
gold_v1
sr_1e9aedfff0f34cb9899a014f85630114
sr_75fa2d1c41b642bdbabcff6328d5fc93
["carcinogens_v1","proliferation or DNA synthesis","µM (IC50)","__unknown__","Antiproliferative IC50"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC(C)c1ccc(NC(=O)Nc2ccc(NC(=O)c3c[nH]c4ccc(Cl)cc4c3=O)cc2)cc1</SMILES> - Assay interpretation conditions: Selectivity index (SI) = CC50(THLE-2)/IC50(HepG2 cancer cell line) = 13...
(A)
train
90f968c89da736e11fac30b22e0534fd9f3c881ed1c7cd70179e30ddc4a8d02b
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:3a05f12b74b2dd0b5fd065cdb106a3fe9b574d4a24255a02ac956727f24f592f
carcinogens:af1c890fd5ef2ed50c1ef8e891fe0a06fa31c3160dbcf4bb8ef957bcc0f482bd
carcinogens:3a05f12b74b2dd0b5fd065cdb106a3fe9b574d4a24255a02ac956727f24f592f
carcinogens:af1c890fd5ef2ed50c1ef8e891fe0a06fa31c3160dbcf4bb8ef957bcc0f482bd
NNCXKCOKEODHIY-UHFFFAOYSA-N
BJYWOUFEABIITB-UHFFFAOYSA-N
O=C(Nc1ccc(NC(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1)Nc1cccc(C(F)(F)F)c1
CC(C)c1ccc(NC(=O)Nc2ccc(NC(=O)c3c[nH]c4ccc(Cl)cc4c3=O)cc2)cc1
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","cytotoxicity assay (CC50)","L3"]
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","cytotoxicity assay (CC50)","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Selectivity index (SI) = CC50(THLE-2)/IC50(HepG2 cancer cell line) = 5.52, higher than reference drug sorafenib (SI = 2.20).", "assay_method=Cytotoxicity screening against normal liver cell line, CC50 determination", "biological_test_system=THLE-2 (Transformed Human Liver Epithe...
[ "assay_interpretation_conditions=Selectivity index (SI) = CC50(THLE-2)/IC50(HepG2 cancer cell line) = 13.13, higher than reference drug sorafenib (SI = 2.20).", "assay_method=Cytotoxicity screening against normal liver cell line, CC50 determination", "biological_test_system=THLE-2 (Transformed Human Liver Epith...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
1.181272
1.322219
0.140948
0.839697
{ "nontransfer": 0.08936214230668138, "transfer": 0.9106378576933186 }
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","cytotoxicity assay (CC50)","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M\",\"__unknown__\",\"cytotoxicity assay (CC50)\",\"L3\"]...
5.82
0.167855
0.910638
0.839697
0.910638
0.089362
safety_canonical_v27
1
true
0.515625
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","cytotoxicity assay (CC50)","L3"]
NNCXKCOKEODHIY-UHFFFAOYSA-N
BJYWOUFEABIITB-UHFFFAOYSA-N
O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
{ "aggregation_method": "individual_record", "display_measurement_text": "15.18", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 15.18, "aggregate_max": 15.18, "aggregate_q1": 15.18, "aggreg...
{ "aggregation_method": "individual_record", "display_measurement_text": "21", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 21, "aggregate_max": 21, "aggregate_q1": 21, "aggregate_q3": 21 ...
58
57
41
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":"Selectivity index (SI) = CC50(THLE-2)/IC50(HepG2 cancer cell line) = 5.52, higher than reference drug sorafenib (SI = 2.20).","assay_method":"Cytotoxicity screening against normal liver cell line, CC50 determination","biological_test_system":"THLE-2 (Transformed Human Liver Epithelia...
{"assay_interpretation_conditions":"Selectivity index (SI) = CC50(THLE-2)/IC50(HepG2 cancer cell line) = 13.13, higher than reference drug sorafenib (SI = 2.20).","assay_method":"Cytotoxicity screening against normal liver cell line, CC50 determination","biological_test_system":"THLE-2 (Transformed Human Liver Epitheli...
L3
gold_v1
sr_7d2bacf5db2b41d2abec9c7296e79d92
sr_31fb029298714aa0acc307f059be6580
["carcinogens_v1","cell viability or survival","µM","__unknown__","cytotoxicity assay (CC50)"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21</SMILES> - Assay interpretation conditions: Survival read after 48 h treatment. alamarBlue used as a direct survival endpoint. - Assay...
(A)
train
167c7bc92075b14ab4cc9e632086a9e018a6186531f637b8deee13e2f262a62c
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:9c2e8da27d3798a9af2e4080e247746e2b1d8e262b291a50ce01c4a8aab57fc3
carcinogens:797d7202ea266da79e6504e1b49183a9564c8f210e33cd6d5cf5ab9d33493dc7
carcinogens:9c2e8da27d3798a9af2e4080e247746e2b1d8e262b291a50ce01c4a8aab57fc3
carcinogens:797d7202ea266da79e6504e1b49183a9564c8f210e33cd6d5cf5ab9d33493dc7
SHGAZHPCJJPHSC-YCNIQYBTSA-N
PPGNMFUMZSAZCW-VOYUZAMQSA-N
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","resazurin reduction cell viability assay","L3"]
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","resazurin reduction cell viability assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Decreased viability used as a direct survival/cytotoxicity endpoint.", "assay_method=alamarBlue cell viability assay", "biological_test_system=D341 human medulloblastoma (MB) PDX cell line, in vitro", "canonical_assay_context=resazurin reduction cell viability assay", "canon...
[ "assay_interpretation_conditions=Survival read after 48 h treatment. alamarBlue used as a direct survival endpoint.", "assay_method=alamarBlue® metabolic survival assay, survival reported as mean fold change ± SEM", "biological_test_system=SJCRH30 RMS cell line (Homo sapiens), adherent monolayer culture", "ca...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
1.477121
1.416641
0.060481
0.881533
{ "nontransfer": 0.03509692395227082, "transfer": 0.9649030760477292 }
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","resazurin reduction cell viability assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M\",\"__unknown__\",\"resazurin reduction cell viability ...
3.9
0.068609
0.964903
0.881533
0.964903
0.035097
safety_canonical_v27
1
true
0.403509
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","resazurin reduction cell viability assay","L3"]
SHGAZHPCJJPHSC-YCNIQYBTSA-N
PPGNMFUMZSAZCW-VOYUZAMQSA-N
C1=CCCCC1
C=C1CCCc2ccccc21
{ "aggregation_method": "individual_record", "display_measurement_text": "30", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 30, "aggregate_max": 30, "aggregate_q1": 30, "aggregate_q3": 30 ...
{ "aggregation_method": "individual_record", "display_measurement_text": "26.1", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 26.1, "aggregate_max": 26.1, "aggregate_q1": 26.1, "aggregate_...
39
35
26
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":"Decreased viability used as a direct survival/cytotoxicity endpoint.","assay_method":"alamarBlue cell viability assay","biological_test_system":"D341 human medulloblastoma (MB) PDX cell line, in vitro","canonical_assay_context":"resazurin reduction cell viability assay","canonical_me...
{"assay_interpretation_conditions":"Survival read after 48 h treatment. alamarBlue used as a direct survival endpoint.","assay_method":"alamarBlue\u00ae metabolic survival assay, survival reported as mean fold change \u00b1 SEM","biological_test_system":"SJCRH30 RMS cell line (Homo sapiens), adherent monolayer culture"...
L3
gold_v1
sr_afb3ea939cfc4338b4eb009edaa42cd3
sr_3bce62b3726a4e30b3a985c58dd6436d
["carcinogens_v1","cell viability or survival","µM","__unknown__","resazurin reduction cell viability assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1ncc(-c2ccc3ncc(C(=O)NCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F</SMILES> - Assay interpretation conditions: CCK-8 proliferation-inhibitory endpoint measured after 72 h treatm...
(A)
train
f5ff811d026435f334105f3d633f5c5d1e343dc6708d4f51b9f8532523bccacb
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:f14a963e666002dd78f77db3d520fe1b977caa424d8060a2b6a54459a77c6eaf
carcinogens:8aed2fc29d4673393edea3154ce6c835c5e9439fa5b950f658246fc2091ed988
carcinogens:f14a963e666002dd78f77db3d520fe1b977caa424d8060a2b6a54459a77c6eaf
carcinogens:8aed2fc29d4673393edea3154ce6c835c5e9439fa5b950f658246fc2091ed988
PZBCKZWLPGJMAO-UHFFFAOYSA-N
AOFNYCXYCYLTJD-UHFFFAOYSA-N
COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
COc1ncc(-c2ccc3ncc(C(=O)NCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M","__unknown__","CCK-8 cell viability/proliferation assay","L3"]
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M","__unknown__","CCK-8 cell viability/proliferation assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_method=CCK-8 proliferation assay", "biological_test_system=HCT116 human colorectal carcinoma cell line (PIK3CA mutant), in vitro", "canonical_assay_context=CCK-8 cell viability/proliferation assay", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=IC50 of proliferation inhibition", "...
[ "assay_interpretation_conditions=CCK-8 proliferation-inhibitory endpoint measured after 72 h treatment; IC50 by 8-dose response in triplicate.", "assay_method=CCK-8 assay", "biological_test_system=HCT116 human colorectal carcinoma cells, in vitro", "canonical_assay_context=CCK-8 cell viability/proliferation a...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
0.12
0.34
0.22
39.104833
{ "nontransfer": 0.019007317382776723, "transfer": 0.9809926826172233 }
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M","__unknown__","CCK-8 cell viability/proliferation assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"proliferation or DNA synthesis\",\"\\u00b5M\",\"__unknown__\",\"CCK-8 cell viability/proliferat...
0.22
0.005626
0.980993
39.104833
0.980993
0.019007
safety_canonical_v27
1
true
0.25
-1
-1
-1
indirect_record
["carcinogens_v1","proliferation or DNA synthesis","\u00b5M","__unknown__","CCK-8 cell viability/proliferation assay","L3"]
PZBCKZWLPGJMAO-UHFFFAOYSA-N
AOFNYCXYCYLTJD-UHFFFAOYSA-N
O=C(NC1=Nc2cc(OCCCN3CCOCC3)ccc2C2=NCCN12)c1cncnc1
O=C(NCCN1CCOCC1)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
{ "aggregation_method": "individual_record", "display_measurement_text": "0.12", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 0.12, "aggregate_max": 0.12, "aggregate_q1": 0.12, "aggregate_...
{ "aggregation_method": "individual_record", "display_measurement_text": "0.34", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 0.34, "aggregate_max": 0.34, "aggregate_q1": 0.34, "aggregate_...
131
129
81
id
train_exact_bucket.v27_safety
identity
{"assay_interpretation_conditions":null,"assay_method":"CCK-8 proliferation assay","biological_test_system":"HCT116 human colorectal carcinoma cell line (PIK3CA mutant), in vitro","canonical_assay_context":"CCK-8 cell viability/proliferation assay","canonical_measurement_scale_id":"__unknown__","confidence":0.9,"effect...
{"assay_interpretation_conditions":"CCK-8 proliferation-inhibitory endpoint measured after 72 h treatment; IC50 by 8-dose response in triplicate.","assay_method":"CCK-8 assay","biological_test_system":"HCT116 human colorectal carcinoma cells, in vitro","canonical_assay_context":"CCK-8 cell viability/proliferation assay...
L3
gold_v1
sr_88f70503555b405ba521393d60bb5ea4
sr_f36abe2fbbea4169880ed5f153536c5b
["carcinogens_v1","proliferation or DNA synthesis","µM","__unknown__","CCK-8 cell viability/proliferation assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O</SMILES> - Assay interpretation conditions: Cytotoxicity endpoint; no exogenous metabolic-activation system reported. -...
(B)
train
49aa7bb89845cfac34fe8afda4a36b68e81d96d71b8a6eb4fa6ac9f87c04b8d9
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:1a24266cc1abb5c5cd3175a3308af862b9e157def5f264607d80bef23c24c86b
carcinogens:6e46722cf9b785a3d5392d4286a3f2df0f17ebb2ee6945df9957ad9838bb44ac
carcinogens:1a24266cc1abb5c5cd3175a3308af862b9e157def5f264607d80bef23c24c86b
carcinogens:6e46722cf9b785a3d5392d4286a3f2df0f17ebb2ee6945df9957ad9838bb44ac
WVTKBKWTSCPRNU-KYJUHHDHSA-N
SFVVQRJOGUKCEG-ZGFBFQLVSA-N
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O
["carcinogens_v1","cell viability or survival","\u00b5M (IC50)","__unknown__","CCK-8 cell viability assay","L3"]
["carcinogens_v1","cell viability or survival","\u00b5M (IC50)","__unknown__","CCK-8 cell viability assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=GSLCs in stem-cell culture conditions (neurobasal/B27/bFGF/EGF); no exogenous metabolic activation stated", "assay_method=CCK-8 assay", "biological_test_system=U87 glioblastoma stem-like cells (GSLCs) in suspension/neurosphere culture, human, in vitro, cultured in neurobasal med...
[ "assay_interpretation_conditions=Cytotoxicity endpoint; no exogenous metabolic-activation system reported.", "assay_method=CCK-8 cell-counting kit assay; cell survival readout", "biological_test_system=In-vitro HepD hepatocyte cell line; baseline normal hepatocyte line", "canonical_assay_context=CCK-8 cell vi...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
30.41
164.06
133.65
58.567923
{ "nontransfer": 0.9999999932899437, "transfer": 6.710056307055544e-9 }
["carcinogens_v1","cell viability or survival","\u00b5M (IC50)","__unknown__","CCK-8 cell viability assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M (IC50)\",\"__unknown__\",\"CCK-8 cell viability assay\"...
133.65
2.281966
0
58.567923
0
1
safety_canonical_v27
0
true
0.108696
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5M (IC50)","__unknown__","CCK-8 cell viability assay","L3"]
WVTKBKWTSCPRNU-KYJUHHDHSA-N
SFVVQRJOGUKCEG-ZGFBFQLVSA-N
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3
C1=CC2CCCN2C1
{ "aggregation_method": "individual_record", "display_measurement_text": "30.41", "display_unit_text": "µM (IC50)", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 30.41, "aggregate_max": 30.41, "aggregate_q1": 30.41, ...
{ "aggregation_method": "individual_record", "display_measurement_text": "164.06", "display_unit_text": "µM (IC50)", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 164.06, "aggregate_max": 164.06, "aggregate_q1": 164.06...
33
32
18
id
train_exact_bucket.v27_safety
identity
{"assay_interpretation_conditions":"GSLCs in stem-cell culture conditions (neurobasal/B27/bFGF/EGF); no exogenous metabolic activation stated","assay_method":"CCK-8 assay","biological_test_system":"U87 glioblastoma stem-like cells (GSLCs) in suspension/neurosphere culture, human, in vitro, cultured in neurobasal medium...
{"assay_interpretation_conditions":"Cytotoxicity endpoint; no exogenous metabolic-activation system reported.","assay_method":"CCK-8 cell-counting kit assay; cell survival readout","biological_test_system":"In-vitro HepD hepatocyte cell line; baseline normal hepatocyte line","canonical_assay_context":"CCK-8 cell viabil...
L3
gold_v1
sr_e74d36d8011f42d69a34199b4ee58874
sr_1c1852a2fe044661a966d03b72d360ee
["carcinogens_v1","cell viability or survival","µM (IC50)","__unknown__","CCK-8 cell viability assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>O=C(O)c1ccccc1</SMILES> - Assay method: Neutral red (NR) cytotoxicity assay - Biological test system: RHEK-1 human keratinocyte cell line, in vitro, Homo sapiens - Canonical ass...
(B)
train
ad7e2657424fab2145864fc4f83d5b8e9d4ebb08e2cf1c4f5d8d6f509e4f47f6
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:66fc830eb898d493d0a889188da0dbb23711408f112b3abe66f427e5fe30814b
carcinogens:7d7f0a8f919105a64fb6db818b7b17b8fff37b93a2599d178eea0f97c02aa74c
carcinogens:66fc830eb898d493d0a889188da0dbb23711408f112b3abe66f427e5fe30814b
carcinogens:7d7f0a8f919105a64fb6db818b7b17b8fff37b93a2599d178eea0f97c02aa74c
FRASJONUBLZVQX-UHFFFAOYSA-N
WPYMKLBDIGXBTP-UHFFFAOYSA-N
O=C1C=CC(=O)c2ccccc21
O=C(O)c1ccccc1
["carcinogens_v1","cell viability or survival","mM","__unknown__","Neutral red uptake (NRU) cell viability/cytotoxicity assay","L3"]
["carcinogens_v1","cell viability or survival","mM","__unknown__","Neutral red uptake (NRU) cell viability/cytotoxicity assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Viability determined by neutral red assay; NR50 is the midpoint cytotoxicity value. No exogenous metabolic-activation system reported.", "assay_method=Neutral red (NR) viability assay; NR50 midpoint cytotoxicity value", "biological_test_system=BALB/c mouse 3T3 fibroblast continu...
[ "assay_method=Neutral red (NR) cytotoxicity assay", "biological_test_system=RHEK-1 human keratinocyte cell line, in vitro, Homo sapiens", "canonical_assay_context=Neutral red uptake (NRU) cell viability/cytotoxicity assay", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=24-h midpoint NR50 t...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
0.01
29.5
29.49
8.236984
{ "nontransfer": 0.9999999999999846, "transfer": 1.543808066102485e-14 }
["carcinogens_v1","cell viability or survival","mM","__unknown__","Neutral red uptake (NRU) cell viability/cytotoxicity assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"mM\",\"__unknown__\",\"Neutral red uptake (NRU) cell viability/c...
29.49
3.580194
0
8.236984
0
1
safety_canonical_v27
0
true
0.272727
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","mM","__unknown__","Neutral red uptake (NRU) cell viability/cytotoxicity assay","L3"]
FRASJONUBLZVQX-UHFFFAOYSA-N
WPYMKLBDIGXBTP-UHFFFAOYSA-N
O=C1C=CC(=O)c2ccccc21
c1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "0.01", "display_unit_text": "mM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 0.01, "aggregate_max": 0.01, "aggregate_q1": 0.01, "aggregate_...
{ "aggregation_method": "individual_record", "display_measurement_text": "29.5", "display_unit_text": "mM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 29.5, "aggregate_max": 29.5, "aggregate_q1": 29.5, "aggregate_...
45
40
16
id
train_exact_bucket.v27_safety
identity
{"assay_interpretation_conditions":"Viability determined by neutral red assay; NR50 is the midpoint cytotoxicity value. No exogenous metabolic-activation system reported.","assay_method":"Neutral red (NR) viability assay; NR50 midpoint cytotoxicity value","biological_test_system":"BALB/c mouse 3T3 fibroblast continuous...
{"assay_interpretation_conditions":null,"assay_method":"Neutral red (NR) cytotoxicity assay","biological_test_system":"RHEK-1 human keratinocyte cell line, in vitro, Homo sapiens","canonical_assay_context":"Neutral red uptake (NRU) cell viability/cytotoxicity assay","canonical_measurement_scale_id":"__unknown__","confi...
L3
gold_v1
sr_dd9ec90145ee4fa4b7ece649c322cad0
sr_6c6f992206cf45a2933163f08b31e9d0
["carcinogens_v1","cell viability or survival","mM","__unknown__","Neutral red uptake (NRU) cell viability/cytotoxicity assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC(C)=CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O</SMILES> - Assay interpretation conditions: Doxorubicin positive control....
(A)
train
2f880f31ff313cb1023b49d5de9fc3234c81e22c39aa11114033c9f589c9b6a2
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:369b126472f51d90008fae01d3dbbeb0acb29f90dc79688f34403b9fdcbc96fe
carcinogens:c2e796ccb4c9a3c66b7d5d4aeed839e04f35c33467db81a9008af21682b9b19f
carcinogens:369b126472f51d90008fae01d3dbbeb0acb29f90dc79688f34403b9fdcbc96fe
carcinogens:c2e796ccb4c9a3c66b7d5d4aeed839e04f35c33467db81a9008af21682b9b19f
LUSHRJRLUBDDTB-KNQGVANASA-N
KXTNVBQRLRYVCO-OGHRFRAUSA-N
CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=CC(O)OC5=O)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
CC(C)=CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","resazurin reduction viability/cytotoxicity IC50 assay","L3"]
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","resazurin reduction viability/cytotoxicity IC50 assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_method=resazurin reduction assay (RRA)", "biological_test_system=CCRF-CEM human leukemia cell line, in vitro", "canonical_assay_context=resazurin reduction viability/cytotoxicity IC50 assay", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=IC50 for cytotoxicity (cell viability)", "e...
[ "assay_interpretation_conditions=Doxorubicin positive control.", "assay_method=resazurin cytotoxicity assay (IC50)", "biological_test_system=CCRF-CEM human T-lymphoblast leukemia cell line, in vitro", "canonical_assay_context=resazurin reduction viability/cytotoxicity IC50 assay", "canonical_measurement_sca...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
0.761176
0.980003
0.218828
0.810883
{ "nontransfer": 0.2139351458798684, "transfer": 0.7860648541201316 }
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","resazurin reduction viability/cytotoxicity IC50 assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M\",\"__unknown__\",\"resazurin reduction viability/cytot...
3.78
0.269863
0.786065
0.810883
0.786065
0.213935
safety_canonical_v27
1
true
0.145631
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","resazurin reduction viability/cytotoxicity IC50 assay","L3"]
LUSHRJRLUBDDTB-KNQGVANASA-N
KXTNVBQRLRYVCO-OGHRFRAUSA-N
O=C1C=CC2C(CO1)CC(=O)C1C2CCC2C(C3=CCOC3=O)OC(=O)C3OC321
O=C(C1=C2OCCCC23CCCC(C1=O)C3=O)c1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "5.77", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 5.77, "aggregate_max": 5.77, "aggregate_q1": 5.77, "aggregate_...
{ "aggregation_method": "individual_record", "display_measurement_text": "9.55", "display_unit_text": "µM", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 9.55, "aggregate_max": 9.55, "aggregate_q1": 9.55, "aggregate_...
117
115
60
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":null,"assay_method":"resazurin reduction assay (RRA)","biological_test_system":"CCRF-CEM human leukemia cell line, in vitro","canonical_assay_context":"resazurin reduction viability/cytotoxicity IC50 assay","canonical_measurement_scale_id":"__unknown__","confidence":0.85,"effect_direc...
{"assay_interpretation_conditions":"Doxorubicin positive control.","assay_method":"resazurin cytotoxicity assay (IC50)","biological_test_system":"CCRF-CEM human T-lymphoblast leukemia cell line, in vitro","canonical_assay_context":"resazurin reduction viability/cytotoxicity IC50 assay","canonical_measurement_scale_id":...
L3
gold_v1
sr_e5e3b07000e64cb7bfe43417d1da4af1
sr_231e1930af0e4d549388e09f5b49d25a
["carcinogens_v1","cell viability or survival","µM","__unknown__","resazurin reduction viability/cytotoxicity IC50 assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>O=[N+]([O-])c1cc(S(=O)(=O)n2cc(CO)c3ccccc32)ccc1Cl</SMILES> - Assay method: MTT assay - Biological test system: PC-3 (p53-/- androgen-nonresponsive) prostate cancer cells, in vi...
(B)
train
d25a576d95dc7fe8fab767cc6fd20464b2cbd3a8ca62c055f55d6860216a4787
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:19efd5a8e468ec42ca4bc8f62d7c4b675b265a0c49cf931d960491782271a2ed
carcinogens:e061bc2f4c93c1efd0e114b6a5b74bf6694e079fdb8101ca6185b02ab79a3550
carcinogens:19efd5a8e468ec42ca4bc8f62d7c4b675b265a0c49cf931d960491782271a2ed
carcinogens:e061bc2f4c93c1efd0e114b6a5b74bf6694e079fdb8101ca6185b02ab79a3550
IVYPNXXAYMYVSP-UHFFFAOYSA-N
SBVMSMUUVDMKQT-UHFFFAOYSA-N
OCc1c[nH]c2ccccc12
O=[N+]([O-])c1cc(S(=O)(=O)n2cc(CO)c3ccccc32)ccc1Cl
["carcinogens_v1","cell viability or survival","\u00b5mol/L","__unknown__","MTT cell viability/proliferation assay","L3"]
["carcinogens_v1","cell viability or survival","\u00b5mol/L","__unknown__","MTT cell viability/proliferation assay","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_method=MTT assay", "biological_test_system=LNCaP (p53+/+ androgen-responsive) prostate cancer cells, in vitro", "canonical_assay_context=MTT cell viability/proliferation assay", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=IC50 for cell viability", "endpoint_name=cell_viability_o...
[ "assay_method=MTT assay", "biological_test_system=PC-3 (p53-/- androgen-nonresponsive) prostate cancer cells, in vitro", "canonical_assay_context=MTT cell viability/proliferation assay", "canonical_measurement_scale_id=__unknown__", "endpoint_measure=IC50 for cell viability", "endpoint_name=cell_viability...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
far
2.426511
0.30103
2.125481
0.903753
{ "nontransfer": 0.9999999966636309, "transfer": 3.336369072409085e-9 }
["carcinogens_v1","cell viability or survival","\u00b5mol/L","__unknown__","MTT cell viability/proliferation assay","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5mol/L\",\"__unknown__\",\"MTT cell viability/proliferatio...
265
2.351838
0
0.903753
0
1
safety_canonical_v27
0
true
0.226415
-1
-1
-1
indirect_record
["carcinogens_v1","cell viability or survival","\u00b5mol/L","__unknown__","MTT cell viability/proliferation assay","L3"]
IVYPNXXAYMYVSP-UHFFFAOYSA-N
SBVMSMUUVDMKQT-UHFFFAOYSA-N
c1ccc2[nH]ccc2c1
O=S(=O)(c1ccccc1)n1ccc2ccccc21
{ "aggregation_method": "individual_record", "display_measurement_text": "267", "display_unit_text": "µmol/L", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 267, "aggregate_max": 267, "aggregate_q1": 267, "aggregate_...
{ "aggregation_method": "individual_record", "display_measurement_text": "2", "display_unit_text": "µmol/L", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 2, "aggregate_max": 2, "aggregate_q1": 2, "aggregate_q3": 2 }
33
33
21
id
train_exact_bucket.v27_safety
log10
{"assay_interpretation_conditions":null,"assay_method":"MTT assay","biological_test_system":"LNCaP (p53+/+ androgen-responsive) prostate cancer cells, in vitro","canonical_assay_context":"MTT cell viability/proliferation assay","canonical_measurement_scale_id":"__unknown__","confidence":0.85,"effect_direction":"decreas...
{"assay_interpretation_conditions":null,"assay_method":"MTT assay","biological_test_system":"PC-3 (p53-/- androgen-nonresponsive) prostate cancer cells, in vitro","canonical_assay_context":"MTT cell viability/proliferation assay","canonical_measurement_scale_id":"__unknown__","confidence":0.9,"effect_direction":"decrea...
L3
gold_v1
sr_1cac514bcd9b45acadb37bf34230403a
sr_9b08383ce1d54b50b0617326143e855d
["carcinogens_v1","cell viability or survival","µmol/L","__unknown__","MTT cell viability/proliferation assay"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>NP(=O)(O)N(CCCl)CCCl</SMILES> - Assay interpretation conditions: Comparator is the untreated normal group (10.8% ± 0.83%). Concurrently evaluated rescue conditions: MSCs group 2...
(A)
train
7fdc16fa1b3315201fd9e69e2e43019b31157620a8f5f915a3d885b142187899
-1
null
-1
null
null
null
carcinogens
carcinogens_v1
limited_balanced_parent_morgan_first.v28_safety
carcinogens:23af59348c9629e038ff224fb1a103c461f4928df729aaefb7a8f9c1b9c88b18
carcinogens:007906a7feaeb2cfd2d287d63712fbeb805dc54a703f1b83e692e7ff48ec9a19
carcinogens:23af59348c9629e038ff224fb1a103c461f4928df729aaefb7a8f9c1b9c88b18
carcinogens:007906a7feaeb2cfd2d287d63712fbeb805dc54a703f1b83e692e7ff48ec9a19
MPBVHIBUJCELCL-UHFFFAOYSA-N
RJXQSIKBGKVNRT-UHFFFAOYSA-N
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
NP(=O)(O)N(CCCl)CCCl
["carcinogens_v1","apoptosis","percent of cells","__unknown__","Annexin V flow cytometry - apoptosis","L3"]
["carcinogens_v1","apoptosis","percent of cells","__unknown__","Annexin V flow cytometry - apoptosis","L3"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "assay_interpretation_conditions=Apoptosis induction is Ca2+-dependent, observed at 1.6 mM Ca2+", "assay_method=annexin V-PE staining, percentage of apoptotic (annexin V-PE-positive) cells", "biological_test_system=In vitro; MCF-7 breast cancer cell line; Homo sapiens; cancer cell baseline state", "canonical_...
[ "assay_interpretation_conditions=Comparator is the untreated normal group (10.8% ± 0.83%). Concurrently evaluated rescue conditions: MSCs group 28.2% ± 1.48% and heat-shock (HS)-pretreated MSC group 21.2% ± 2.28%, i.e., HS-pretreated MSCs reduced the phosphamide mustard-induced GC apoptosis rate relative to plain M...
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
32.9
33
0.1
23.043947
{ "nontransfer": 0.01876893881232433, "transfer": 0.9812310611876757 }
["carcinogens_v1","apoptosis","percent of cells","__unknown__","Annexin V flow cytometry - apoptosis","L3"]
L3
continuous
{ "calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f", "groups": { "assay_concept": "L3", "measurement_kind": "continuous", "query_condition_group": "[\"carcinogens_v1\",\"apoptosis\",\"percent of cells\",\"__unknown__\",\"Annexin V flow cytometry - apoptosis\",\"L3\...
0.1
0.00434
0.981231
23.043947
0.981231
0.018769
safety_canonical_v27
1
true
0.205128
-1
-1
-1
indirect_record
["carcinogens_v1","apoptosis","percent of cells","__unknown__","Annexin V flow cytometry - apoptosis","L3"]
MPBVHIBUJCELCL-UHFFFAOYSA-N
RJXQSIKBGKVNRT-UHFFFAOYSA-N
parent:MPBVHIBUJCELCL-UHFFFAOYSA-N
parent:RJXQSIKBGKVNRT-UHFFFAOYSA-N
{ "aggregation_method": "individual_record", "display_measurement_text": "32.9", "display_unit_text": "percent of cells", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 32.9, "aggregate_max": 32.9, "aggregate_q1": 32.9,...
{ "aggregation_method": "individual_record", "display_measurement_text": "33", "display_unit_text": "percent of cells", "display_transform_id": "canonical_stage3.v10", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 33, "aggregate_max": 33, "aggregate_q1": 33, "aggr...
40
39
34
id
train_exact_bucket.v27_safety
identity
{"assay_interpretation_conditions":"Apoptosis induction is Ca2+-dependent, observed at 1.6 mM Ca2+","assay_method":"annexin V-PE staining, percentage of apoptotic (annexin V-PE-positive) cells","biological_test_system":"In vitro; MCF-7 breast cancer cell line; Homo sapiens; cancer cell baseline state","canonical_assay_...
{"assay_interpretation_conditions":"Comparator is the untreated normal group (10.8% \u00b1 0.83%). Concurrently evaluated rescue conditions: MSCs group 28.2% \u00b1 1.48% and heat-shock (HS)-pretreated MSC group 21.2% \u00b1 2.28%, i.e., HS-pretreated MSCs reduced the phosphamide mustard-induced GC apoptosis rate relat...
L3
gold_v1
sr_424d31b41eb947e6ad2d507e89ca5077
sr_b57e5b54b3c141869b79cef41caa2303
["carcinogens_v1","apoptosis","percent of cells","__unknown__","Annexin V flow cytometry - apoptosis"]
End of preview. Expand in Data Studio

Carcinogens record-level V27 L3

This level-specific release uses current V10 physical evidence, the active Gold-owned level mapping, and Gold-v1 parent-disjoint evaluation. Undefined variance ratios are allowed; defined ratios above 0.65 are excluded. Prompts display canonical Stage-3 measurement and unit pairs.

Rows: {'train': 157901, 'validation_ranking': 22328, 'test_ranking': 16627}

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