jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus infected Huh7 cells
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)NS(C)(=O)=O)c(F)c4)(C4CCCC4)OC3=O)nc2n1
- Properties:
- ChEMBL ID: CHEMBL397464
- Molecule type: Small molecule
- Molecular weight: 599.73
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.78
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL230635
- Molecule type: Small molecule
- Molecular weight: 525.05
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.84
- LogP: 5.66
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of 1650 bp mouse Ngn2 promoter activity expressed in mouse C3H10T1/2 cells at 2.5 to 20 uM incubated for 24 hrs by luciferase reporter gene assay
- Assay organism: Mus musculus
- Assay cell type: C3H 10T1/2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCc1ccc2nc3c(O)cccc3cc2c1
- Properties:
- ChEMBL ID: CHEMBL3422279
- Molecule type: Small molecule
- Molecular weight: 225.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.35
- LogP: 2.59
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.63

## 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: OCc1cc(O)c2nc3c(O)cccc3cc2c1
- Properties:
- ChEMBL ID: CHEMBL3422280
- Molecule type: Small molecule
- Molecular weight: 241.25
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.58
- LogP: 2.29
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Opioid agonist potencies was determined by electrically stimulated guinea pig ileum (GPI)
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL294134
- Molecule type: Protein
- Molecular weight: 626.71
- Heavy atoms: 45
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 243.04
- LogP: -0.53
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)NCC(=O)NCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL60377
- Molecule type: Protein
- Molecular weight: 740.82
- Heavy atoms: 53
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -2.3
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell death in human HL60 cells assessed as decrease in percentage of cells in subG1 phase at 2 times IC50 pretreated for 72 hrs followed by caspase-9 inhibitor Z-LEHD-FMK addition measured after 24 hrs by propidium iodide-staining based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nnc(-c2ccc(O)c(O)c2)s1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL4104293
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 3.77
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## 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: O=C(Nc1nnc(-c2cccc(O)c2O)s1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL4082886
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 3.77
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## 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: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCC4)CC3)Cc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL106938
- Molecule type: Small molecule
- Molecular weight: 594.73
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 5.9
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## 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 IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CN(C)CCCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL321656
- Molecule type: Small molecule
- Molecular weight: 626.8
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 6.97
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in NOD/SCID mouse xenografted with human HepG2 cells expressing CES2 gene assessed as occurrence of diarrhea at 3 mg/kg, iv administered on day 7, 14 and 21 after tumor implantation
- Assay organism: Mus musculus
- Assay cell type: HepG2
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@@H]3[C@H](C)O[C@@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)C[C@@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL384220
- Molecule type: Small molecule
- Molecular weight: 818.83
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 236.92
- LogP: 4.42
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards factor Xa
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL162461
- Molecule type: Small molecule
- Molecular weight: 535.65
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 178.65
- LogP: -0.25
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL352039
- Molecule type: Protein
- Molecular weight: 608.75
- Heavy atoms: 41
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 258.13
- LogP: -1.06
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 10.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Enhancement of transcriptional activity of EGFP tagged p53 tetramerization domain-Arg337His mutant peptide in NCI-H1299 cells transfected with p53RE-mCherry(NLS) reporter plasmid assessed as increase in fluorescence signal at 20 uM after 11 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: Cellular tumor antigen p53
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c2cc(Cn3ccnc3)cc1Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)C2
- Properties:
- ChEMBL ID: CHEMBL1801219
- Molecule type: Small molecule
- Molecular weight: 1201.45
- Heavy atoms: 90
- Hydrogen bond acceptors: 12
- TPSA: 162.3
- LogP: 11.07
- Rotatable bonds: 18
- Ring count: 13
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.08

## 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: Cl.Cl.Cl.Cl.N=C(N)NCc1cc2c3c(c1)Cc1cc(CNC(=N)N)cc4c1OCCOCCOc1c(cc(CNC(=N)N)cc1Cc1cc(CNC(=N)N)cc(c1OCCOCCO3)C2)C4
- Properties:
- ChEMBL ID: CHEMBL1801221
- Molecule type: Small molecule
- Molecular weight: 994.85
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 10
- TPSA: 302.98
- LogP: 3.56
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Mixed-type inhibition of recombinant human BuChE using varying levels of butyrylthiocholine iodide as substrate by Lineweaver-burk plot analysis
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4520568
- Molecule type: Unknown
- Molecular weight: 418.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.07
- LogP: 2.3
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4464964
- Molecule type: Unknown
- Molecular weight: 460.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.15
- LogP: 2.48
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells measured after 72 hrs by CCK8 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: CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CSCC(=O)NCCC[C@@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC5=O)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5565980
- Molecular weight: 1041.13
- Heavy atoms: 74
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 339.44
- LogP: 0.04
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83.2; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL2171777
- Molecule type: Small molecule
- Molecular weight: 337.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.57
- LogP: 3.16
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of trypsin
- Assay organism: Homo sapiens
- Target name: Trypsin
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(O[C@@H]2CCNC[C@@H]2O)c1C
- Properties:
- ChEMBL ID: CHEMBL441907
- Molecule type: Small molecule
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 1.41
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.79

## 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: O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL390475
- Molecule type: Small molecule
- Molecular weight: 233.27
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 1.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Hepatitis B virus subtype adw2 infected in human HuH7 cells assessed as inhibition of viral DNA replication by RT-PCR method
- Assay organism: Hepatitis B virus subtype adw2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccc(F)cc4)[C@@H]2CC[C@]1(O)C3
- Properties:
- ChEMBL ID: CHEMBL4082673
- Molecule type: Small molecule
- Molecular weight: 411.56
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.39
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.64

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)CCCC)[C@@H]2CC[C@]1(O)C3
- Properties:
- ChEMBL ID: CHEMBL4062517
- Molecule type: Small molecule
- Molecular weight: 373.58
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein-S-isoprenylcysteine O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL23289
- Molecule type: Small molecule
- Molecular weight: 280.48
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 5.69
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CNc1ccc(Cl)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL23751
- Molecule type: Small molecule
- Molecular weight: 375.94
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.87
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae J/I/4 assessed as growth inhibition at MIC after 24 hr by agar dilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: Cc1ccc2cccc(OCc3cc4ccccc4cc3COc3cccc4ccc(C)nc34)c2n1
- Properties:
- ChEMBL ID: CHEMBL2282910
- Molecule type: Small molecule
- Molecular weight: 470.57
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.24
- LogP: 7.71
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1ccc(OCc2ccccc2COc2ccc(Cl)c3cccnc23)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL2282903
- Molecule type: Small molecule
- Molecular weight: 461.35
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.24
- LogP: 7.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drugexcretion
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL1094636
- Preferred name: NIRAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.94
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.78

## 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 Drugexcretion; text metabolite_detected
- type Drugexcretion; text metabolite_detected
- type Drugexcretion; text metabolite_detected
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4280997
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 53.96
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1