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: Antiinflammatory activity against Wistar-Bratislava albino rat assessed as reduction serum nitrate/nitrite concentration at 3.2 mg/kg, ip
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc(CC(=O)N/N=C\c3ccc(OCc4csc(-c5ccccc5)n4)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1668355
- Molecule type: Small molecule
- Molecular weight: 524.67
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.47
- LogP: 6.51
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## 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: Cc1nc(-c2ccccc2)sc1C(=O)COc1ccc(/C=N\NC(=O)Cc2csc(-c3cccc(C(F)(F)F)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1668354
- Molecule type: Small molecule
- Molecular weight: 620.68
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.54
- LogP: 7.22
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARalpha/PPARgamma in human NHEK cells assessed as upregulation of SCD1 mRNA at 10 uM incubated for 3 days by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: NHEK
- Target name: PPAR alpha/gamma
- Target type: SELECTIVITY GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1OC
- Properties:
- ChEMBL ID: CHEMBL4765137
- Molecule type: Unknown
- Molecular weight: 332.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.2
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1
- Properties:
- ChEMBL ID: CHEMBL4797877
- Molecule type: Unknown
- Molecular weight: 332.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.2
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\COc3ccccc3C2=O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL451747
- Molecule type: Small molecule
- Molecular weight: 296.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.81

## 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: Cc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL522532
- Molecule type: Small molecule
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 3.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: T/C
- Label type: binary
- Binary semantics: activity
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNc1c2c(nc3ccccc13)CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL26328
- Molecule type: Small molecule
- Molecular weight: 298.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 31.4
- LogP: 2.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## 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 T/C; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2c(nc3ccccc13)-c1ccccc1C2C
- Properties:
- ChEMBL ID: CHEMBL23547
- Molecule type: Small molecule
- Molecular weight: 445.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 5.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped HIV1 subtype A2/D QG393.6M.ENV.A1
- Assay organism: Human immunodeficiency virus 1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1nc([C@H](CN)NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL3964137
- Molecule type: Small molecule
- Molecular weight: 408.89
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cc1nc([C@H](CN)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL3963351
- Molecule type: Small molecule
- Molecular weight: 390.9
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 integrase using labelled oligonucleotide substrate in presence of bovine serum albumin by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL324842
- Preferred name: ROSMARINIC ACID
- Molecule type: Small molecule
- Molecular weight: 360.32
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 144.52
- LogP: 1.76
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63500; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cc(O)c(O)cc1[N+](=O)[O-])O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
- Properties:
- ChEMBL ID: CHEMBL261703
- Molecule type: Small molecule
- Molecular weight: 450.31
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 230.8
- LogP: 1.58
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human KMO
- Assay organism: Homo sapiens
- Target name: Kynurenine 3-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1nccc(-c2ccc(OC3COC3)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3924368
- Molecule type: Small molecule
- Molecular weight: 306.7
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.54
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C(O)c1nccc(-c2ccc(OCCN3CCOCC3)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3931378
- Molecule type: Small molecule
- Molecular weight: 363.8
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.78
- LogP: 2.21
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](O)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4638977
- Molecule type: Unknown
- Molecular weight: 406.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 26.71
- LogP: 3.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37.9; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: [O-][S+](CCN1CCN(C[C@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4633748
- Molecule type: Unknown
- Molecular weight: 498.64
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 4.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-characterized selective activities: midazolam 1'-hydroxylase (Kronbach, T., et al. Mol. Pharmacol. 36, 89-96 [1989]) and testosterone 6beta -hydroxylase (Waxman, D. J., et al. Arch. Biochem. Biophys. 263, 424-436, [1988]). For midazolam hydroxylase determination the final concentrations of microsomal protein and terfenadine substrate were 0.25 mg/mL and 2.5 uM, respectively, and the LC-MS internal standard was 1alpha -hydroxytriazolam. For testosterone hydroxylase activity the final microsomal protein concentration was 0.5 mg/mL, the substrate concentration was 50 uM and the LC-MS internal standard was D7-labeled 6beta -hydroxytestosterone. After incubation at 37 C. for 5 minutes, metabolic reactions were terminated by treatment with quench solution containing the appropriate internal standard.
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N(C)C)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL3672587
- Molecule type: Small molecule
- Molecular weight: 746.02
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120
- LogP: 6.32
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82; comment 290845
- type IC50; relation =; value 330; units nM; pChEMBL 6.48; comment 290862

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N2CCN(C)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL3639714
- Molecule type: Small molecule
- Molecular weight: 731.99
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120
- LogP: 5.94
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV1 KOS in HEL cells
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL31634
- Preferred name: BRIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 333.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 96; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
- Assay organism: Homo sapiens
- Assay cell type: V79MZh
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CCc2cc(-c3cccnc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3337667
- Molecule type: Small molecule
- Molecular weight: 288.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1cccc(S(=O)(=O)N(C)c2ccc(-c3cccnc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3337673
- Molecule type: Small molecule
- Molecular weight: 354.43
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.5
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on human HepG2 cell morphology assessed as induction of cell shrinkage at 1.25 to 5 uM after 24 hrs by inverted-light microscopy
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c(C6C[C@](C)(OC)CCC6=C(C)C)c6c(c5O[C@]431)CCC(C)(C)O6)C2=O
- Properties:
- ChEMBL ID: CHEMBL1091395
- Molecule type: Small molecule
- Molecular weight: 674.83
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.59
- LogP: 7.02
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.2

## 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: COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@]431)O[C@]1(C)CCC(=C(C)C)C6C1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1091038
- Molecule type: Small molecule
- Molecular weight: 642.79
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 7.17
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)s1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1271014
- Molecule type: Small molecule
- Molecular weight: 422.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 52.08
- LogP: 5.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.25

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: O=C(OCC#CCSc1nnc(-c2cc3ccccc3cc2O)o1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1270812
- Molecule type: Small molecule
- Molecular weight: 434.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.45
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse H22 cells xenografted Kunming mouse assessed as change in body weight at 90 mg/kg, po qd for 19 days
- Assay organism: Mus musculus
- Assay cell type: H22
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H](CN1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1798007
- Molecule type: Small molecule
- Molecular weight: 570.69
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 138.46
- LogP: 3.88
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- 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: CC[C@H](C)[C@@H](CN1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1)NC(=O)CC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1798008
- Molecule type: Small molecule
- Molecular weight: 568.72
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.23
- LogP: 3.91
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccncc1-n1cc(C(=O)N[C@H]2C[C@H]3COC[C@@H](C2)N3C)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3974896
- Molecule type: Small molecule
- Molecular weight: 390.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96; comment 407234

## Query Molecule B
- Canonical SMILES: CN1C2COCC1CC(OC(=O)c1cn(S(C)(=O)=O)c3ccccc13)C2
- Properties:
- ChEMBL ID: CHEMBL3956338
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.84
- LogP: 1.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 9.48