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: Antiviral activity against HIV1 infected in human HeLa P4/R5 cells assessed as reduction in viral growth pre-incubated with cells for 16 hrs followed by additional 48 hrs incubation by fluorescence-based beta-galactosidase detection assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4280869
- Molecule type: Small molecule
- Molecular weight: 325.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.35
- LogP: 2.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## 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=c1cc(Nc2cccc(-c3ccc(F)cc3)c2)[nH]c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL4531566
- Molecule type: Unknown
- Molecular weight: 313.29
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.12
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against radioligand [3H]5-HT binding to 5-hydroxytryptamine 1B receptor in rat striatal membrane
- Assay tissue: Striatum
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
- Properties:
- ChEMBL ID: CHEMBL154787
- Molecule type: Small molecule
- Molecular weight: 458.65
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 73.38
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
- Properties:
- ChEMBL ID: CHEMBL12028
- Molecule type: Small molecule
- Molecular weight: 459.64
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 76.62
- LogP: 3.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis at 64 ug/ml
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1780216
- Preferred name: MURAMYCIN D2
- Molecule type: Small molecule
- Molecular weight: 915.96
- Heavy atoms: 64
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 17
- TPSA: 423.36
- LogP: -6.31
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.05

## 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: CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1780217
- Molecule type: Small molecule
- Molecular weight: 915.96
- Heavy atoms: 64
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 17
- TPSA: 423.36
- LogP: -6.31
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: SH-EP1
- Target name: Neuronal acetylcholine receptor; alpha4/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1171260
- Molecule type: Small molecule
- Molecular weight: 269.77
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1173354
- Molecule type: Small molecule
- Molecular weight: 255.75
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.27
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against HIV-1 Protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC[C@@H]1CCN2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2068549
- Molecule type: Unknown
- Molecular weight: 1126.44
- Heavy atoms: 80
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 298.28
- LogP: 1.62
- Rotatable bonds: 29
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2068518
- Molecule type: Unknown
- Molecular weight: 1205.57
- Heavy atoms: 85
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 14
- TPSA: 301.08
- LogP: 2.5
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
- Assay organism: Homo sapiens
- Assay cell type: CCL39
- Target name: Somatostatin receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL453412
- Molecule type: Small molecule
- Molecular weight: 727.78
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 157.62
- LogP: 5.97
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 161; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL448713
- Molecule type: Small molecule
- Molecular weight: 741.81
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 157.62
- LogP: 5.82
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM241385 from A2aR dimer in lamb striatum membrane assessed as high affinity macroscopic equilibrium dissociation constant by scintillation counting
- Assay organism: Ovis aries
- Assay tissue: Striatum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCCCC(N)C(=O)NCCCCC(NC(C)=O)C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NC(CCCCNC(C)=O)C(N)=O)cc3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL563135
- Molecule type: Small molecule
- Molecular weight: 1544.82
- Heavy atoms: 109
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 23
- TPSA: 526.5
- LogP: -2.43
- Rotatable bonds: 64
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.03

## 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 Ki; relation =; value 364; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CCCN(CCc1ccc(NC(=O)CCC(N)C(=O)NCCCCC(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)C(CCCCNC(=O)C(N)CCCCNC(=O)COc2ccc(-c3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)cc2)NC(C)=O)C(N)=O)cc1)C1CCc2c(O)cccc2C1
- Properties:
- ChEMBL ID: CHEMBL563415
- Molecule type: Small molecule
- Molecular weight: 1708.08
- Heavy atoms: 122
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 23
- TPSA: 528.43
- LogP: 1.77
- Rotatable bonds: 63
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-453
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL538877
- Molecule type: Small molecule
- Molecular weight: 347.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 2.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 612; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL562471
- Molecule type: Small molecule
- Molecular weight: 409.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 4.82
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Activity Assay: VEGFR2: Z′-LYTE® Kinase Assay KitTyrosine 1 Peptide (PV3190, Invitrogen) was used to assay enzyme activity. 5 μl of recombinant human VEGFR2 enzyme (PV3660, Invitrogen) and VEGFR2 substrate polypeptide (in the reaction system, the final concentration of enzyme was 0.14 ng/μL, and the final concentration of substrate was 2 NM) formulated with reaction buffer (50 mM HEPES pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.05% BRIJ-35), 2.5 μl of a 2-fold gradient dilution of the compounds dissolved in 5% DMSO, and 2.5 μL of ATP solution (the final concentration of ATP was 50 μM) were added successively to a 384-well plate (4513, Corning). After reaction at 25° C. for 2 hours, 5 μL of detection reagent was added to each well. After the plate was placed at 25° C. for 1 hour, the fluorescence signal values at emission wavelengths of 445 nm and 520 nm were measured with a NOVOstar (BMG) multi-function microplate reader. The IC50 values of the compounds for enzyme inhibition were calculated using Graphpad prism software based on each concentration of the compound and the corresponding signal value thereof.
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)C2CCC3CC2)n1
- Properties:
- ChEMBL ID: CHEMBL6052320
- Molecular weight: 409.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.69
- LogP: 4.78
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1243; units nM; pChEMBL 5.91; comment 998221

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2nc3n(c2-c2ccc4nccc(C(N)=O)c4c2)[C@H]2CC[C@@H]3C2)n1
- Properties:
- ChEMBL ID: CHEMBL6002139
- Molecular weight: 395.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.69
- LogP: 4.39
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MCF7 cells at >= 50 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2417682
- Molecule type: Small molecule
- Molecular weight: 485.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.76
- LogP: 3.4
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.23

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]cc(CCNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2417685
- Molecule type: Small molecule
- Molecular weight: 510.66
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.48
- LogP: 4.24
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccccc2Cl)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL5402415
- Molecular weight: 391.84
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.22
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 289.5; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CC1=NNC(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5403443
- Molecular weight: 281.3
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.01
- LogP: -0.39
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antienteroviral activity against Human rhinovirus 63 infected in human HeLa Rh cells assessed as protection against virus-induced cytopathic effect after 2 to 3 days by MTS assay
- Assay organism: rhinovirus A63
- Assay cell type: HeLa Rh
- Target name: rhinovirus A63
- Target type: ORGANISM
- Target organism: rhinovirus A63

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2407818
- Molecule type: Small molecule
- Molecular weight: 426.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.59
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
- Properties:
- ChEMBL ID: CHEMBL29609
- Preferred name: PLECONARIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.18
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against CRISPR/Cas9-mediated CYP3A5 knock-out and lentiviral pLVX-TRE3G-ZsGreen1-CYP3A4 transduced human AsPC1 cells overexpressing CYP3A4 assessed as cell growth
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1159650
- Preferred name: CLOBETASOL PROPIONATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 466.98
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.5

## 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(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]dofetilide from hERG expressed in HEK cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccc(F)cc1)c1ccc(/C=C/c2ccc(F)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL240840
- Molecule type: Small molecule
- Molecular weight: 357.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2Cl)nc1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL397112
- Molecule type: Small molecule
- Molecular weight: 391.83
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.32