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: Antifungal activity against Candida albicans ATCC SC5314 assessed as induction of cell fracture at 10 nM/mL by polarizing microscopy
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL626
- Preferred name: NAFTIFINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- 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: O=C(NC(Cn1ccnc1)C(=O)NCc1ccncc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL4764357
- Molecule type: Unknown
- Molecular weight: 399.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.91
- LogP: 2.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as inhibition of cell viability incubated for 72 hrs in presence of IDM by CCK8 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: NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL1094636
- Preferred name: NIRAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.94
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.78

## 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 1410; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [3H]DPDPE binding to Opioid receptor delta
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL194153
- Molecule type: Small molecule
- Molecular weight: 956.89
- Heavy atoms: 68
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 283.5
- LogP: 4.84
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL193430
- Molecule type: Small molecule
- Molecular weight: 956.89
- Heavy atoms: 68
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 283.5
- LogP: 4.84
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1C(=O)Nc1ccccc1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3946880
- Molecule type: Small molecule
- Molecular weight: 393.53
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.95
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12410; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL61
- Preferred name: PODOFILOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive insurmountable antagonist activity at human CCR5 expressed in human U2OS cell membranes assessed as pEC50 for CCL3-stimulated [35S]GTPgammaS binding at 300 nM preincubated for 30 mins followed by [35S]GTPgammaS addition and measured after 90 mins (Rvb = 8.42 +/- 0.06 No_unit)
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4531005
- Molecule type: Unknown
- Molecular weight: 352.23
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.07
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7.24; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1ccc(Cl)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4544504
- Molecule type: Unknown
- Molecular weight: 396.68
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.07
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein kinase B
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cn[nH]c2)cc1
- Properties:
- ChEMBL ID: CHEMBL390066
- Molecule type: Small molecule
- Molecular weight: 144.18
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 135000; units nM; pChEMBL 3.87

## Query Molecule B
- Canonical SMILES: Cc1n[nH]cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL228114
- Molecule type: Small molecule
- Molecular weight: 158.2
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 2.39
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit renin activity by 50%
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL372416
- Molecule type: Small molecule
- Molecular weight: 589.73
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 92.73
- LogP: 4.2
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL194621
- Molecule type: Small molecule
- Molecular weight: 526.63
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.26
- LogP: 5.22
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human UACC-903 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-903
- Target name: UACC-903
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)NCC[Se]C#N
- Properties:
- ChEMBL ID: CHEMBL3793801
- Molecule type: Small molecule
- Molecular weight: 311.2
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.19
- LogP: 0.95
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24300; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)OCC[Se]C#N
- Properties:
- ChEMBL ID: CHEMBL3793741
- Molecule type: Small molecule
- Molecular weight: 312.18
- Heavy atoms: 18
- Hydrogen bond acceptors: 5
- TPSA: 76.39
- LogP: 1.37
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length HuR-ARE fluorescein-labeled Msi1 mRNA binding (unknown origin) incubated for 2 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5414501
- Molecular weight: 206.16
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 96.23
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29650; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc3[nH]c(C(=O)NO)cc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5400796
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 94.22
- LogP: 3.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKA in mouse pancreatic membranes
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1)C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL18727
- Molecule type: Small molecule
- Molecular weight: 442.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL442
- Preferred name: ERGOTAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.67
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 118.21
- LogP: 1.99
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver FBPase by spectrophotometric method
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
- Properties:
- ChEMBL ID: CHEMBL501816
- Molecule type: Small molecule
- Molecular weight: 318.25
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.88
- LogP: 0.96
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## 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: CCC(C)C(=O)c1c(O)cc2oc3c(C(=O)C(C)CC)c(O)cc(O)c3c2c1O
- Properties:
- ChEMBL ID: CHEMBL1097227
- Molecule type: Small molecule
- Molecular weight: 400.43
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.2
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human LAD2 mast cell activation assessed as compound 48/80-induced degranulation at 10 to 20 uM incubated for 30 mins prior to compound 48/80 challenge by beta-hexosaminidase release assay
- Assay organism: Homo sapiens
- Assay cell type: LAD2
- Target name: LAD2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([O-])c1cc(=O)c2c(OCc3cccc(/N=N/c4cccc(COc5cccc6oc(C(=O)[O-])cc(=O)c56)c4)c3)cccc2o1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2386597
- Molecule type: Small molecule
- Molecular weight: 662.52
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 183.86
- LogP: -1.79
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.12

## 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
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C([O-])c1cc(=O)c2c(OCc3ccc(/N=N/c4ccc(COc5cccc6oc(C(=O)[O-])cc(=O)c56)cc4)cc3)cccc2o1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2386598
- Molecule type: Small molecule
- Molecular weight: 662.52
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 183.86
- LogP: -1.79
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1b Con1 harboring NS3 E176G mutant infected in human HuH7.5 cells after 72 hrs by gaussia luciferase reporter assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12
- Properties:
- ChEMBL ID: CHEMBL1092581
- Preferred name: NESBUVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 446.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.85
- LogP: 3.23
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## 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 EC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL218394
- Preferred name: BOCEPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 519.69
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 150.7
- LogP: 1.71
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 11303 at 300 ug/disk after 24 hrs by paper disk diffusion test
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL458440
- Molecule type: Small molecule
- Molecular weight: 325.8
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 104.45
- LogP: 1.57
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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: Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL503236
- Molecule type: Small molecule
- Molecular weight: 390.67
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 104.45
- LogP: 1.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Allosteric modulation of Homo sapiens (human) recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of carbachol-induced [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL130835
- Preferred name: PIPERTRAMINE AMIDE
- Molecule type: Small molecule
- Molecular weight: 715.04
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.56
- LogP: 7.65
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.18

## 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: COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL127273
- Preferred name: PIPERTRAMINE
- Molecule type: Small molecule
- Molecular weight: 687.07
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 31.42
- LogP: 8.59
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1