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 cell envelope damage in Staphylococcus aureus assessed as tubular structure at 8 mg/L measured after 8 hrs by scanning electron microscope analysis
- Assay organism: Staphylococcus aureus
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5177780
- Molecular weight: 975.8
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 181.62
- LogP: 9.47
- Rotatable bonds: 41
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.03

## 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: CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5175101
- Molecular weight: 1003.86
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 181.62
- LogP: 10.25
- Rotatable bonds: 43
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli BL21(DE3) at 16 ug/ml after 20 hrs by broth microdilution assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1-c1nnc(SCC(=O)Nc2nc3ccccc3[nH]2)o1
- Properties:
- ChEMBL ID: CHEMBL4210117
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.72
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## 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: Nn1c(Cc2cccs2)nnc1SCC(=O)Nc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4206253
- Molecule type: Small molecule
- Molecular weight: 385.48
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.51
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MIF tautomerase activity using L-dopachrome methyl ester as substrate measured for 20 secs
- Assay organism: Homo sapiens
- Target name: Macrophage migration inhibitory factor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O/N=C/c1ccc(O)cc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL253951
- Molecule type: Small molecule
- Molecular weight: 247.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.89
- LogP: 2.85
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1570; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CC(C)(C)COC(=O)CC1CC(c2ccc(O)c(F)c2)=NO1
- Properties:
- ChEMBL ID: CHEMBL211882
- Molecule type: Small molecule
- Molecular weight: 309.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.12
- LogP: 3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in iv dosed CD-1 mouse pancreas measured after 60 mins by Ex vivo whole body biodistribution based analysis
- Assay organism: Mus musculus
- Assay tissue: Pancreas
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc([18F])cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5289283
- Molecular weight: 488.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.68
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc([18F])cc2)c1)N1CC(N2CCN(c3ncccn3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5285976
- Molecular weight: 455.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.5
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 p66/p51 reverse transcriptase E138K mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 17.5; units nM; pChEMBL 7.76

## Query Molecule B
- Canonical SMILES: COCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4866498
- Molecule type: Unknown
- Molecular weight: 468.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.86
- LogP: 5.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Inward-rectifier potassium channel (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1C[C@H]1COC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5594613
- Molecular weight: 408.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 25100; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)Cc2ccc(Br)cc2)ccc1C[C@H]1COC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5593547
- Molecular weight: 419.28
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H460 cells at 5 uM after 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL2022260
- Preferred name: GEOPYXIN D
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 2.16
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- 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: C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL2022259
- Preferred name: GEOPYXIN C
- Molecule type: Small molecule
- Molecular weight: 346.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.67
- LogP: 2.37
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Serratia marcescens 4444
- Assay organism: Serratia marcescens
- Target name: Serratia marcescens
- Target type: ORGANISM
- Target organism: Serratia marcescens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(/C=N/N=C(\N)c2ccncc2)c(O)c(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL372314
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.86
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(/C=N/N=C(\N)c2ccncc2)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL377496
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.86
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against methicillin-resistant Staphylococcus aureus USA 3390 assessed as reduction in CFU at 1 times of MIC concentration measured for short time by time-kill kinetics assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Cc1cc(OC(=O)CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(C)C)cc1-c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5560598
- Molecular weight: 665.65
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.25
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.07

## 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(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 (395 to 489 residus) using Ac-peptide as substrate incubated for 60 mins by fluorometric method
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4444211
- Molecule type: Unknown
- Molecular weight: 389.43
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3621988
- Preferred name: TUCIDINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 390.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 3.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-hepatic fibrosis activity in human LX2 cells assessed as inhibition of TGF-beta1 induced MMP-2 mRNA expression at 3 micromol/L incubated for 24 hrs by qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: LX-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc(Cl)c(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5281786
- Molecular weight: 500.75
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.41
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## 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: O=C(Nc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5291344
- Molecular weight: 500.75
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.41
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse assessed as increase in serum ALT level at 50 mg/kg, po administered for 5 days and measured after 14 days by ELISA method
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1nc[nH]c1C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5275477
- Molecular weight: 320.33
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.98
- LogP: 1.26
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.38

## 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: Cc1nc[nH]c1C(=O)NNC(=S)Nc1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL5273204
- Molecular weight: 401.23
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 81.84
- LogP: 1.95
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest at G2/M phase in human A549 cells at 60 nM after 20 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(OC)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL450955
- Molecule type: Small molecule
- Molecular weight: 871.97
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 239.75
- LogP: 3.82
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.14

## 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: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL126932
- Molecule type: Small molecule
- Molecular weight: 829.94
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.52
- LogP: 3.5
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human PC-3 cell assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@@H]2[C@@H](C(=O)c3c[nH]c4ccccc34)[C@]3(C(=O)Nc4ccccc43)N3CSC[C@@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL5415074
- Molecular weight: 479.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.2
- LogP: 5.3
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: O=C(c1c[nH]c2ccccc12)[C@@H]1[C@@H](c2cccc(Br)c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5439344
- Molecular weight: 544.47
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.2
- LogP: 5.75
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP3A5 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3422028
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 855; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2386285
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 6.08