jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PCTK2
- Target name: Cyclin-dependent kinase 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rolipram binding to Phosphodiesterase 4
- Assay organism: Homo sapiens
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL42126
- Preferred name: PICLAMILAST
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.26
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL511115
- Preferred name: CILOMILAST
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 343.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.55
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1513
- Preferred name: IRBESARTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.13
- LogP: 4.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN2CCC(C)(C)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL11706
- Preferred name: BMS-248360
- Molecule type: Small molecule
- Molecular weight: 659.85
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 125.18
- LogP: 6.76
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli AB1157 at 50 ug/ml after 18 hrs by two fold serial dilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCCNC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4085071
- Molecule type: Small molecule
- Molecular weight: 608.58
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 7.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.19

## 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNC(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL3746586
- Molecule type: Small molecule
- Molecular weight: 561.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.99
- LogP: 6.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL2435895
- Molecule type: Small molecule
- Molecular weight: 590.77
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.97
- LogP: 4.66
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 346.5; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2435900
- Molecule type: Small molecule
- Molecular weight: 533.72
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.56
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC-9 cells assessed as reduction of cell viability incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1181; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL272980
- Preferred name: MOCETINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 396.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.82
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant EPHB4
- Assay organism: Homo sapiens
- Target name: Ephrin type-B receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL453336
- Molecule type: Small molecule
- Molecular weight: 484.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.95
- LogP: 4.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: COc1cc(C2=C(c3cn(COCC[Si](C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL486437
- Molecule type: Small molecule
- Molecular weight: 494.66
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.95
- LogP: 5.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccc(Br)cc3)c(=O)c2cc1F
- Properties:
- ChEMBL ID: CHEMBL5423610
- Molecular weight: 605.6
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.16
- LogP: 7.78
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCCl)c(=O)c2cc1F
- Properties:
- ChEMBL ID: CHEMBL5440285
- Molecular weight: 513.1
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.16
- LogP: 6.6
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human COLO205 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436877
- Molecule type: Small molecule
- Molecular weight: 352.85
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.53
- LogP: 1.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.91

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436883
- Molecule type: Small molecule
- Molecular weight: 319.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.42
- LogP: 0.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: Schneider 2
- Target name: Proprotein convertase subtilisin/kexin type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3115767
- Molecule type: Protein
- Molecular weight: 1051.39
- Heavy atoms: 74
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 12
- TPSA: 425.71
- LogP: -1.13
- Rotatable bonds: 37
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2179834
- Molecule type: Protein
- Molecular weight: 1051.39
- Heavy atoms: 74
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 12
- TPSA: 425.71
- LogP: -1.13
- Rotatable bonds: 37
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase kinase kinase kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % residual kinase activity; relation =; value 99; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Potency at Endothelin A receptor was determined
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4nsnc4c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL68557
- Molecule type: Small molecule
- Molecular weight: 489.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.93
- LogP: 4.81
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nsnc2c1
- Properties:
- ChEMBL ID: CHEMBL69150
- Molecule type: Small molecule
- Molecular weight: 487.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.7
- LogP: 5.58
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein phosphatase non-receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL1381413
- Molecule type: Small molecule
- Molecular weight: 396.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 135.01
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## 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 IC50; relation >; value 80000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1398814
- Molecule type: Small molecule
- Molecular weight: 329.74
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.54
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in bile of fistula Wistar-Han rat model assessed as taurine conjugate formation at 60 umol/kg, iv by HPLC-ES-MS/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Bile
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1551
- Preferred name: URSODIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.58
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL240597
- Preferred name: CHENODIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.58
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF cells assessed as cell viability by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay cell type: MCF
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(=O)/C=C/C=C(C)\C=C\[C@]2(C)CCC=C[C@@H]2/C=C(C)/C=C/[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3797512
- Molecule type: Small molecule
- Molecular weight: 481.68
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 5.6
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36.19; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(=O)/C=C/C=C(C)\C=C\c2ccccc2/C=C(C)/C=C/[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3799929
- Molecule type: Small molecule
- Molecular weight: 463.62
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 5.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.66