jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of paralysis in AB/TU zebra fish at 100 uM treated at 7 hpf and measured after 72 hrs
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL94
- Preferred name: PHYSOSTIGMINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 1.77
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@H](O)CC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1
- Properties:
- ChEMBL ID: CHEMBL4575080
- Molecule type: Unknown
- Molecular weight: 484.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.43
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity of compound against human gastric adenocarcinoma cell line (MKN 45)
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: MKN-45
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(n1C(C)C)C(=O)c1nccnc1C2=O
- Properties:
- ChEMBL ID: CHEMBL358093
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.74
- LogP: 1.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61130; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: Cc1nc2c(n1-c1ccccc1)C(=O)c1nccnc1C2=O
- Properties:
- ChEMBL ID: CHEMBL357371
- Molecule type: Small molecule
- Molecular weight: 290.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.74
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]ccc(NC2CCOCC2)c1-c1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3781427
- Molecule type: Small molecule
- Molecular weight: 310.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.8
- LogP: 2.51
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 9.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MGC803 cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)CCCCCN)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4567191
- Molecule type: Unknown
- Molecular weight: 633.7
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 162.45
- LogP: 3.97
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5140; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)[C@H]4CCCNC4)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4586174
- Molecule type: Unknown
- Molecular weight: 631.69
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 148.46
- LogP: 3.45
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ki value was measured as influx in L1210 cell membrane transport.
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL298807
- Molecule type: Small molecule
- Molecular weight: 583.56
- Heavy atoms: 42
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 276.94
- LogP: -0.38
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 61000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCc2ccccc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL284360
- Molecule type: Small molecule
- Molecular weight: 543.59
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 202.34
- LogP: 1.5
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at Rluc-tagged DOR receptor (unknown origin) expressed in human SH-5YSY cells co-expressing RGFP-fused to beta-arrestin-2 assessed as increase in DOR/beta-arrestin-2 protein interaction incubated for 5 mins in presence of coelenterazine by BRET assay
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H](CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4577032
- Molecule type: Unknown
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1862.09; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: COC(CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4102093
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in NRP-1 expression in human MDA-MB-231 cell membrane at 7.2 uM preincubated for 15 mins at 4 degC followed by compound washout and further incubated for 60 mins with subsequent addition of compound at 37 degC by FITC-streptavidin staining based flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5398256
- Molecular weight: 827.07
- Heavy atoms: 57
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 12
- TPSA: 375.87
- LogP: -3.18
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5421065
- Molecular weight: 827.07
- Heavy atoms: 57
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 12
- TPSA: 375.87
- LogP: -3.18
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)c2ccccc2Br)ccc1OCC(=O)NNC(=O)c1cc2ccccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL3612759
- Molecule type: Small molecule
- Molecular weight: 535.35
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.71
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7600; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)c2ccc(Cl)cc2Cl)ccc1OCC(=O)NNC(=O)c1cc2ccccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL3612761
- Molecule type: Small molecule
- Molecular weight: 525.34
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.71
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(O)cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4174694
- Molecule type: Small molecule
- Molecular weight: 454.52
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 5.46
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c3O)O2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4167885
- Molecule type: Small molecule
- Molecular weight: 456.54
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 4.95
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human K562 cells assessed as decrease in accumulation at G2/M phase at IC50 to 2 times IC50 after 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccco1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4247812
- Molecule type: Small molecule
- Molecular weight: 461.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.45
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(O)cc1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4245045
- Molecule type: Small molecule
- Molecular weight: 473.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.54
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Caco2 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@@H](O)[C@@]2(C)CCCC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4473839
- Molecule type: Unknown
- Molecular weight: 198.31
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.09
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85500; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)C[C@@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4449338
- Molecule type: Unknown
- Molecular weight: 733.94
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 173.07
- LogP: 4.94
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding potency for human ER alpha
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CC3CO4)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL434525
- Molecule type: Small molecule
- Molecular weight: 477.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 71.39
- LogP: 4.92
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CCC4C3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL184598
- Molecule type: Small molecule
- Molecular weight: 475.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.16
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse assessed as induction of convulsions at 10 mg/kg, ip during 3 hrs study
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](c2cncc(C#Cc3ccnc(F)c3)c2)[C@@H](c2ccc(F)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL4575547
- Molecule type: Unknown
- Molecular weight: 377.35
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 3.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: O=C1N[C@H](c2cncc(C#Cc3cncc(F)c3)c2)[C@@H](c2ccc(F)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL3806078
- Molecule type: Small molecule
- Molecular weight: 377.35
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 3.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on ventral prostate weight with reference to control in Wistar rat at 30 mg/kg/day, po
- Assay organism: Rattus norvegicus
- Assay tissue: Prostate gland
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(C(=O)Nc2ccc(C(F)(F)F)nc2)[C@@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL372390
- Molecule type: Small molecule
- Molecular weight: 471.41
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.26
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL202990
- Molecule type: Small molecule
- Molecular weight: 438.4
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.37
- LogP: 4.99
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electron transport protein complex 1 in Ascaris suum mitochondria assessed as reduction in rhodoquinol-fumarate reductase activity by measuring NADH oxidation using NADH, sodium fumarate and decyl-rhodoquinone
- Assay organism: Ascaris suum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1ccc2ccc(Cc3cccc(/C=C/[C@@H](O)[C@]4(C)CCC(=O)O4)c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3398183
- Molecule type: Small molecule
- Molecular weight: 400.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.46
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: C/C(=C\CCC(C)C)C[C@@H](C)CC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3398181
- Molecule type: Small molecule
- Molecular weight: 336.52
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.52