jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against VEGF-A stimulated human retinal endothelial cell assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HREC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1036
- Preferred name: HYDROXYHALOPERIDOL
- Molecule type: Small molecule
- Molecular weight: 377.89
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human adenosine A1 receptor expressed in CHO cells at 100 nM after 30 mins by confocal microscopy in presence of DPCPX
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2413232
- Molecule type: Small molecule
- Molecular weight: 811.68
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.69
- LogP: 3.81
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.08

## 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: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2413231
- Molecule type: Small molecule
- Molecular weight: 797.65
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.69
- LogP: 3.42
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against punta toro virus
- Assay organism: Punta Toro virus
- Target name: Punta Toro virus
- Target type: ORGANISM
- Target organism: Punta Toro virus

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCCCNC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL3409783
- Molecule type: Small molecule
- Molecular weight: 448.47
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 179.58
- LogP: 2.42
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## 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(NCCCCCCCCCCNC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL3409784
- Molecule type: Small molecule
- Molecular weight: 476.53
- Heavy atoms: 34
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 179.58
- LogP: 3.2
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human H460 cells after 48 hrs by MTT 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: O=S(=O)(O)Oc1ccc(Oc2c(Br)cc(Oc3ccc(O)c(Br)c3)cc2Oc2ccc(Br)cc2Br)c(Br)c1Oc1ccc(Br)cc1Br
- Properties:
- ChEMBL ID: CHEMBL1097914
- Preferred name: CROSSBYANOL C
- Molecule type: Small molecule
- Molecular weight: 1110.84
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 120.75
- LogP: 13.08
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.13

## 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=S(=O)(O)Oc1ccc(Oc2cc(Br)c(Oc3ccc(OS(=O)(=O)O)c(Oc4ccc(Br)cc4Br)c3Br)c(Oc3ccc(Br)cc3Br)c2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL1097913
- Preferred name: CROSSBYANOL B
- Molecule type: Small molecule
- Molecular weight: 1190.9
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 164.12
- LogP: 12.56
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human UACC62 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-62
- Target name: UACC-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C\c2ccc[nH]2)c2ccccc2N1c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4212037
- Molecule type: Small molecule
- Molecular weight: 355.22
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.1
- LogP: 5.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1/C(=C\c2cccn2Cc2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4215359
- Molecule type: Small molecule
- Molecular weight: 479.79
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 25.24
- LogP: 7.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of histone acetyltransferase in human U937 cells assessed as inhibition of acetylation of histone H3 at K18 at 50 uM after 24 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL1797709
- Molecule type: Small molecule
- Molecular weight: 340.5
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.35
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.13

## 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: CCCCCCCCCCCCCCC=C(C(C)=O)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL1797710
- Molecule type: Small molecule
- Molecular weight: 308.51
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 6.18
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.
- Assay cell type: COS
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2112246
- Molecule type: Protein
- Molecular weight: 1674.9
- Heavy atoms: 118
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 22
- TPSA: 587.21
- LogP: -3.66
- Rotatable bonds: 24
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL235363
- Preferred name: SUBSTANCE P
- Molecule type: Protein
- Max clinical phase: 1
- Molecular weight: 1347.66
- Heavy atoms: 95
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 519.13
- LogP: -3.71
- Rotatable bonds: 42
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: C-type lectin domain family 7 member A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%14O[C@H](CO[C@@H]%15O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%15O)[C@@H](O)[C@H](O[C@@H]%15O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%16O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%16O)[C@H]%15O)[C@H]%14O)[C@H]%13O)[C@H]%12O)[C@H]%11O)[C@H]%10O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2037612
- Molecule type: Unknown
- Molecular weight: 2873.59
- Heavy atoms: 195
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 87
- TPSA: 1391.8
- LogP: -36.49
- Rotatable bonds: 56
- Ring count: 17
- 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: NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2035129
- Molecule type: Small molecule
- Molecular weight: 1414.32
- Heavy atoms: 96
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 42
- TPSA: 679.45
- LogP: -16.91
- Rotatable bonds: 29
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR selectivity analysis of spectral interference of small molecule detect in Homogeneous Time-Resolved Fluorescence Resonance Energy Transfer (HTRF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2073, AID2091, AID2093]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL1600114
- Molecule type: Small molecule
- Molecular weight: 362.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.8
- LogP: 0.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation >; value 50000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CC(/C=C/c1ccco1)=NNC(=O)c1cc(C)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL1426689
- Molecule type: Small molecule
- Molecular weight: 258.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.28
- LogP: 2.13
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxic activity of compound towards human glioma C6 cell line after 72 hr of administration; NE= No effect
- Assay organism: Homo sapiens
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C#Cc1nc(N2CCOCC2)nc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL186832
- Molecule type: Small molecule
- Molecular weight: 331.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 63.61
- LogP: 0.94
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: OCCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
- Properties:
- ChEMBL ID: CHEMBL188562
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 169.77
- LogP: -3.37
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta amyloid peptide in po dosed Tg2576 mouse brain after 3 hrs
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL247361
- Molecule type: Small molecule
- Molecular weight: 430.41
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.1
- LogP: 1.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## 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: C[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL247560
- Molecule type: Small molecule
- Molecular weight: 430.41
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.1
- LogP: 1.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-HIV activity measured as the ability to inhibit HIV -1 p24 Gag protein production, using PHA/PBM system.
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCC1CC(F)C(n2cnc3c(Cl)ncnc32)O1
- Properties:
- ChEMBL ID: CHEMBL279379
- Molecule type: Small molecule
- Molecular weight: 272.67
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 1.1
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: OCC1CC(F)C(n2cnc3c(I)ncnc32)O1
- Properties:
- ChEMBL ID: CHEMBL18823
- Molecule type: Small molecule
- Molecular weight: 364.12
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 1.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse TRPA1 expressed in CHO cells assessed as increase in calcium influx by patch clamp electrophysiology method
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1CCC(C(C)C)C(O)C1
- Properties:
- ChEMBL ID: CHEMBL256087
- Preferred name: MENTHOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 156.27
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.44
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 95000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Hepatic sodium/bile acid cotransporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OCc5cn([C@@H]6CC[C@@]7(C)[C@@H](C6)C[C@H](O)[C@@H]6[C@@H]7CC[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]67)nn5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4869726
- Molecule type: Unknown
- Molecular weight: 1062.49
- Heavy atoms: 73
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 247.34
- LogP: 7.8
- Rotatable bonds: 18
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](NC(=O)CCCC(=O)N[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@H](O)[C@@H]5[C@@H]6CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4875540
- Molecule type: Unknown
- Molecular weight: 1093.54
- Heavy atoms: 75
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 265.6
- LogP: 7.23
- Rotatable bonds: 20
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.85