jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at 5HT1A receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
- Properties:
- ChEMBL ID: CHEMBL340873
- Molecule type: Small molecule
- Molecular weight: 372.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 46.28
- LogP: 3.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
- Properties:
- ChEMBL ID: CHEMBL124069
- Molecule type: Small molecule
- Molecular weight: 386.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 46.28
- LogP: 4.37
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for TESK1 kinase domain
- Assay organism: Homo sapiens
- Target name: Dual specificity testis-specific protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## 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 Kd; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL574738
- Preferred name: AST-487
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 529.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 94.65
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against ADR-sensitive human MCF7 cells assessed as inhibition of cell viability 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: COc1ccc(C2CC(c3cccc(Oc4cc(O/N=[N+](\[O-])N5CCOCC5)c([N+](=O)[O-])cc4[N+](=O)[O-])c3)=NN2C(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4176400
- Molecule type: Small molecule
- Molecular weight: 621.56
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 197.54
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31950; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2cccc(Oc3cc(O/N=[N+](\[O-])N4CCOCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4161502
- Molecule type: Small molecule
- Molecular weight: 565.5
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 181.94
- LogP: 4.7
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1098541
- Molecule type: Small molecule
- Molecular weight: 453.28
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.89
- LogP: 4.88
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus A71 infected in human H1HeLa cells assessed as protection against virus induced cytopathic effect after 3 days by MTT assay
- Assay organism: Human rhinovirus A71
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc3ccc(C(=O)OC(C)C)cc3c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4086764
- Molecule type: Small molecule
- Molecular weight: 364.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.52
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CCCOC(=O)c1sc2cc(Oc3ccnc(C(=O)NC)c3)ccc2c1C
- Properties:
- ChEMBL ID: CHEMBL4103195
- Molecule type: Small molecule
- Molecular weight: 384.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.52
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N(C)[C@@H](COC)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL3354442
- Molecule type: Small molecule
- Molecular weight: 1287.65
- Heavy atoms: 91
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 283.9
- LogP: 2.57
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@H](C)C(=O)O[C@H](C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N(C)[C@@H](COC)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL3354443
- Molecule type: Small molecule
- Molecular weight: 1287.65
- Heavy atoms: 91
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 283.9
- LogP: 2.57
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human MT4 cells assessed as protection against virus-induced cytotoxicity after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3cccc(C#N)c3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1957773
- Molecule type: Small molecule
- Molecular weight: 456.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 101.79
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at adenosine A1 receptor
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)c1
- Properties:
- ChEMBL ID: CHEMBL179300
- Molecule type: Small molecule
- Molecular weight: 310.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.72
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 81.28; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL179198
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.72
- LogP: 2.3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for PIK3CD kinase domain
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- 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 = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1241674
- Molecule type: Small molecule
- Molecular weight: 308.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.64
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Cl)cc1)n1c2ccccc2c2nnsc21
- Properties:
- ChEMBL ID: CHEMBL3752427
- Molecule type: Small molecule
- Molecular weight: 313.77
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 3.99
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 49390; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: Clc1ccc2[nH]c3snnc3c2c1
- Properties:
- ChEMBL ID: CHEMBL3754646
- Molecule type: Small molecule
- Molecular weight: 209.66
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.83
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production after 20 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN/C(=N/c1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SC
- Properties:
- ChEMBL ID: CHEMBL467293
- Molecule type: Small molecule
- Molecular weight: 403.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.55
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CCN/C(=N/c1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SCc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL466895
- Molecule type: Small molecule
- Molecular weight: 523.66
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.85
- LogP: 7.1
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method
- Assay organism: Homo sapiens
- Target name: Focal adhesion kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc(Cl)c1)c1cccc2c1OCCO2
- Properties:
- ChEMBL ID: CHEMBL3261178
- Molecule type: Small molecule
- Molecular weight: 455.85
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 105.72
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3420; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc2c3c(cccc13)C(=O)NC2=O
- Properties:
- ChEMBL ID: CHEMBL338790
- Molecule type: Small molecule
- Molecular weight: 212.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 1.31
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL32749
- Preferred name: FERULATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 194.19
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 1.5
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OVCAR cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR
- Target name: OVCAR
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC1=C2[C@@H](CC1)[C@@H](C)[C@@H](O)CC1=C(C(C)C)CC[C@]1(C)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL4641393
- Molecule type: Unknown
- Molecular weight: 334.5
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CC(C)C1=C2C[C@@H]3O[C@@H]([C@H]4C(=O)CC[C@H]4[C@H]3C)[C@@]2(C)[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4639684
- Molecule type: Unknown
- Molecular weight: 304.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.11
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in icv dosed Swiss Webster mouse assessed as decrease in locomotor activity
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL3228678
- Molecule type: Small molecule
- Molecular weight: 467.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.17
- LogP: 3.1
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.6

## 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=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL515
- Preferred name: CHLORAMBUCIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 304.22
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3.38
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1