jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in differentiated human HL60 cells assessed as inhibition of fMLP-stimulated chemotaxis by transwell assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL487046
- Molecule type: Small molecule
- Molecular weight: 370.36
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128.2
- LogP: 3.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## 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: O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c(O)c(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL3729174
- Molecule type: Small molecule
- Molecular weight: 348.31
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.97
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV in human Huh7 cells assessed as reduction of viral level after 5 days by RNA subgenomic replicon 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: Nc1ncnc2[nH]c([C@@H]3C=C(CO)[C@@H](O)[C@H]3O)cc12
- Properties:
- ChEMBL ID: CHEMBL523572
- Preferred name: 7-DEAZANEPLANOCIN A
- Molecule type: Small molecule
- Molecular weight: 262.27
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 128.28
- LogP: -0.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL497390
- Molecule type: Small molecule
- Molecular weight: 261.21
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Trypanosoma cruzi Tulahuen infected in Swiss mouse assessed as reduction in parasite specific antibodies at 150 mg/kg/day, po for 6 days per week until completion of 60 compound doses administered 5 days post infection measured 45 days post dose by ELISA based serological study
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(NCO)N/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL1673287
- Preferred name: HYDROXYMETHYLNITROFURAZONE
- Molecule type: Small molecule
- Molecular weight: 228.16
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130
- LogP: -0.23
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## 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: NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL869
- Preferred name: NITROFURAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.14
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 123.76
- LogP: 0.19
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57/BL6 mouse assessed as effect on movement velocity dosed intraperitoneally equimolar to 200 mg/kg KYNA-1 as single dose measured after 2 hrs by open field test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(NCCN1CCCC1)c1cc(=O)c2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1933712
- Molecule type: Small molecule
- Molecular weight: 321.81
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## 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: CN(C)CCCNC(=O)c1cc(=O)c2ccccc2[nH]1.Cl
- Properties:
- ChEMBL ID: CHEMBL1933711
- Molecule type: Small molecule
- Molecular weight: 309.8
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.63
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone deacetylase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
- Properties:
- ChEMBL ID: CHEMBL1830397
- Molecule type: Small molecule
- Molecular weight: 386.54
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 89; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL408513
- Preferred name: BELINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Increase in heart rate in ICR mouse at 940 to 4700 ug/kg administered intratracheally measure immediately post dosing relative to control
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3289390
- Molecule type: Small molecule
- Molecular weight: 420.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: -0.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: C[N+]1(C)CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3289391
- Molecule type: Small molecule
- Molecular weight: 420.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: -0.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human A375P cells assessed as growth inhibition after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A375P
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)NC4CCCCC4)ccc3C)c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL1684810
- Molecule type: Small molecule
- Molecular weight: 476.58
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 123.3
- LogP: 4.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)ccc3C)c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL1684788
- Molecule type: Small molecule
- Molecular weight: 624.02
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.41
- LogP: 7.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against VSV infected in human HeLa cells at subtoxic concentration
- Assay organism: Vesicular stomatitis virus
- Assay cell type: HeLa
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccc(Cl)c(Cl)c4)c(O)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL578971
- Molecule type: Small molecule
- Molecular weight: 1053.94
- Heavy atoms: 72
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 21
- TPSA: 311.61
- LogP: 4.96
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.07

## 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: CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccccc4)c(O)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL564946
- Molecule type: Small molecule
- Molecular weight: 985.05
- Heavy atoms: 70
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 21
- TPSA: 311.61
- LogP: 3.65
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell migration in human HCT-116 cells at 10 uM measured at >=20 hrs by scratch wound healing assay based phase contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL4293874
- Molecule type: Small molecule
- Molecular weight: 491.82
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.22
- LogP: 6.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## 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: Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1389174
- Molecule type: Small molecule
- Molecular weight: 533.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.37
- LogP: 5.71
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: antiviral activity against HIV-1 in MT-4 cells using cell-protection assay at a concentration of 200 uM
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(CCP(=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL108255
- Molecule type: Small molecule
- Molecular weight: 421.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 159.38
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## 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: Cc1cn(C2CC(N=[N+]=[N-])C(CCP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL108712
- Molecule type: Small molecule
- Molecular weight: 345.25
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 170.38
- LogP: 0.38
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG by patch clamp method
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCN(C)CC1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3785774
- Molecule type: Small molecule
- Molecular weight: 626.23
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 112.05
- LogP: 5.64
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3786892
- Molecule type: Small molecule
- Molecular weight: 530.09
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 119.23
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected Sf9 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Cyclin-dependent kinase 4/cyclin D1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1n[nH]c(N)c1/N=N/c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3402056
- Molecule type: Small molecule
- Molecular weight: 203.21
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 118.33
- LogP: 1.38
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL215205
- Molecule type: Small molecule
- Molecular weight: 218.22
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.67
- LogP: 1.7
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV 1b strain N with NS5B polymerase C316Y mutation infected in chimpanzee measured on day 28
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL297884
- Preferred name: CILUPREVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 774.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL469738
- Molecule type: Small molecule
- Molecular weight: 517.63
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 142
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human hTERT-BJ cells transformed with hTert, small t, shRNAs against p53 and pRb and H-RasV12-ER assessed as accumulation at sub-G1 phase at 5 uM after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: hTERT-BJ
- Target name: hTERT-BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/C(=C\c1cncc2ccccc12)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4285112
- Molecule type: Small molecule
- Molecular weight: 295.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.47
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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: C(=C\c1c[nH]c2ccccc12)/c1cccc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL4288450
- Molecule type: Small molecule
- Molecular weight: 270.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP9
- Target name: Dipeptidyl peptidase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(Cl)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1909994
- Molecule type: Small molecule
- Molecular weight: 432.74
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.22
- LogP: 5.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2233; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
- Properties:
- ChEMBL ID: CHEMBL1909991
- Molecule type: Small molecule
- Molecular weight: 428.32
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.45
- LogP: 4.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.73