jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human STRAP incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Serine-threonine kinase receptor-associated protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 17.7; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CCRF-CEM cells after 48 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O/C(C)=C1\CO[C@]2(c3ccccc3)C=CC(=O)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL2089094
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72
- type IC50; relation =; value 26400; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(=O)O/C(=C1\CO[C@]2(C)C=CC(=O)C[C@H]12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2089093
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells assessed as decrease in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=S)NCc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4527122
- Molecule type: Unknown
- Molecular weight: 294.42
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 42.52
- LogP: 2.96
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## 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: COc1cc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4534595
- Molecule type: Unknown
- Molecular weight: 317.3
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.73
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Aspergillus niger ATCC 16404 after 5 days by CLSI method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL458328
- Molecule type: Small molecule
- Molecular weight: 296.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL822
- Preferred name: TERBINAFINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 291.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.88
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 15 mins by radio-labelled [35S]-GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO.K1
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O
- Properties:
- ChEMBL ID: CHEMBL3338130
- Molecule type: Small molecule
- Molecular weight: 466.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 105.47
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.3; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
- Properties:
- ChEMBL ID: CHEMBL3338109
- Molecule type: Small molecule
- Molecular weight: 486.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.7
- LogP: 2.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antineoplastic activity against SK-MEL-28 (human melanoma) cell line.
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-28
- Target name: SK-MEL-28
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CCc2ccco2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL75280
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.83
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19054.61; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COc1cc(CC(O)c2ccoc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL430799
- Molecule type: Small molecule
- Molecular weight: 278.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.06
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell cycle progression in human HeLa cells harboring Fucci2 assessed as cell cycle arrest at S phase at 2 times of IC50 incubated for 2 days by fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(O)c(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)c1
- Properties:
- ChEMBL ID: CHEMBL4754917
- Molecule type: Unknown
- Molecular weight: 356.51
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.57

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

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

## Query Molecule B
- Canonical SMILES: CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCc4ccccc4)C3=O)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1086747
- Preferred name: NAKIJIQUINONE Q
- Molecule type: Small molecule
- Molecular weight: 447.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 5.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lysine-specific demethylase 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL3786265
- Molecule type: Small molecule
- Molecular weight: 460.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 7.12
- LogP: 1.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: O=C(O)CC[C@@H](O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1614745
- Molecule type: Small molecule
- Molecular weight: 148.11
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.83
- LogP: -0.7
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)CC1c2ccccc2NC(=O)C1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL116357
- Molecule type: Small molecule
- Molecular weight: 264.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 0.93
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28600; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: O=C(CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL115023
- Molecule type: Small molecule
- Molecular weight: 373.8
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.34
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: C-X-C chemokine receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
- Properties:
- ChEMBL ID: CHEMBL290106
- Preferred name: BITHIONOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.06
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 5.86
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL998
- Preferred name: LORATADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 382.89
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.43
- LogP: 4.89
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4093799
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1201303
- Preferred name: PYRVINIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 382.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.05
- LogP: 5.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.19
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase in human LAI cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: LAI
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cccc(/C=C/C#N)c1
- Properties:
- ChEMBL ID: CHEMBL426046
- Molecule type: Small molecule
- Molecular weight: 365.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.12
- LogP: 3.46
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CCc1c(C)[nH]c(=O)c(NCc2ccccc2)c1Cc1cc(C)cc(C)c1
- Properties:
- ChEMBL ID: CHEMBL177491
- Molecule type: Small molecule
- Molecular weight: 360.5
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 44.89
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP
- Target name: Fatty acid-binding protein, adipocyte
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)oc(-c2ccccc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL247529
- Molecule type: Small molecule
- Molecular weight: 474.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.67
- LogP: 7.97
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL396698
- Molecule type: Small molecule
- Molecular weight: 460.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 6.55
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP3A4 using testosterone as substrate by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cc1cnc[nH]1
- Properties:
- ChEMBL ID: CHEMBL2018482
- Molecule type: Small molecule
- Molecular weight: 484.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.32
- LogP: 4.91
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 301; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
- Properties:
- ChEMBL ID: CHEMBL2018485
- Molecule type: Small molecule
- Molecular weight: 517.54
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.35
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)Cc2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL574245
- Molecule type: Small molecule
- Molecular weight: 291.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 102.15
- LogP: 0.91
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
- Properties:
- ChEMBL ID: CHEMBL220492
- Preferred name: TOPIRAMATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.54
- LogP: -0.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.6