jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV Con1 infected in human Huh5-2 cells haboring firefly luciferase expressing subgenomic replicon of HCV genotype 1b after 72 hrs by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-5-2
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: O=C1Cn2c(cc3cc(Cl)ccc32)C(=O)N1O
- Properties:
- ChEMBL ID: CHEMBL3806243
- Molecule type: Small molecule
- Molecular weight: 250.64
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.54
- LogP: 1.67
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10500; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: O=C1Cn2c(cc3cc(F)ccc32)C(=O)N1O
- Properties:
- ChEMBL ID: CHEMBL3805876
- Molecule type: Small molecule
- Molecular weight: 234.19
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.54
- LogP: 1.15
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HCT116 cells assessed as reduction in cell viability at 1 to 100 uM incubated for 24 to 72 hrs by MTT assay
- 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=C1NC(=S)S/C1=C\c1ccc(O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4850661
- Molecule type: Unknown
- Molecular weight: 281.31
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.63
- LogP: 1.58
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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: N#Cc1cc(/C=C2\SC(=S)NC2=O)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4878327
- Molecule type: Unknown
- Molecular weight: 264.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.89
- LogP: 2.19
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## 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 human activated protein C
- Assay organism: Homo sapiens
- Target name: Vitamin K-dependent protein C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4226897
- Molecule type: Small molecule
- Molecular weight: 615.48
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 136.81
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16300; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4228006
- Molecule type: Small molecule
- Molecular weight: 581.04
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 136.81
- LogP: 5.06
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in monkey liver microsomes at 1 uM measured up to 60 mins in presence of NADPH by LC-MS/MS analysis
- Assay organism: Macaca mulatta
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1sc(N)nc1/C(=N/O[C@@H](COc1ccc(C(=N)N[C@@H]2CCNC2)cc1)C(=O)O)C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL5594271
- Molecular weight: 668.71
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 267.95
- LogP: -0.6
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; comment Stable

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL158
- Preferred name: AZTREONAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 201.58
- LogP: -1.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of VEGFA gene expression in human HeLa cells at 10 uM after 24 hrs by RT-qPCR method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nnc(-c2ccc(O)c(O)c2)s1)c1ccc(/C=C/C(=O)c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4287012
- Molecule type: Small molecule
- Molecular weight: 449.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 112.41
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## 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: COc1cccc(C(=O)/C=C/c2ccc(C(=O)Nc3nnc(-c4ccc(O)c(O)c4)s3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4284063
- Molecule type: Small molecule
- Molecular weight: 473.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.64
- LogP: 4.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rat SERT
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNCc1cc(C#CCCN2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
- Properties:
- ChEMBL ID: CHEMBL398981
- Molecule type: Small molecule
- Molecular weight: 451.68
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 27.74
- LogP: 5.08
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CNCc1cc(C#CCCN2CCCCC2)ccc1Oc1ccc(SC)cc1
- Properties:
- ChEMBL ID: CHEMBL393036
- Molecule type: Small molecule
- Molecular weight: 394.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 24.5
- LogP: 5.15
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
- Properties:
- ChEMBL ID: CHEMBL2163581
- Molecule type: Small molecule
- Molecular weight: 468.58
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 123.13
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.71

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
- Properties:
- ChEMBL ID: CHEMBL2163583
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 88.99
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: SK-N-BE(2)
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL301982
- Preferred name: CELASTROL
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.7
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.47

## 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=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL137803
- Preferred name: ISOALANTOLACTONE
- Molecule type: Small molecule
- Molecular weight: 232.32
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.24
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL457905
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.05
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## 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 Ki; relation =; value 5830; units nM; pChEMBL 5.23
- type Ki; relation =; value 9200; units nM; pChEMBL 5.04
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL220159
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in zebrafish embryo up to 20 uM
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: COc1cc(O)cc(-c2ccc(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3608476
- Molecule type: Small molecule
- Molecular weight: 232.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 2.48
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.7

## 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: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(-c2ccc(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3608477
- Molecule type: Small molecule
- Molecular weight: 394.38
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 149.07
- LogP: -0.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis H37RV InhA
- Assay organism: Mycobacterium tuberculosis
- Target name: Enoyl-[acyl-carrier-protein] reductase [NADH]
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CCCCCCc1ccc(Oc2ccccc2[N+](=O)[O-])c(O)c1
- Properties:
- ChEMBL ID: CHEMBL264415
- Molecule type: Small molecule
- Molecular weight: 315.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.6
- LogP: 5.22
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CCCCCCc1ccc(Oc2ccc(CN3CCN(C)CC3)cc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL261355
- Molecule type: Small molecule
- Molecular weight: 382.55
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against doxorubicin resistant LoVo cell line was determined against 144 hrs
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(=O)c1c(NCCCN(C)CCCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc(OC)cc6c(=O)c3c45)ccc3c(=O)n(CCN(C)C)c(=O)n2c31
- Properties:
- ChEMBL ID: CHEMBL188103
- Molecule type: Small molecule
- Molecular weight: 872
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 173.34
- LogP: 2.82
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.6; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CN(C)CCn1c(=O)c2ccc(NCCCN(C)CCCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc(O)cc6c(=O)c3c45)c3c(=O)c4cc(O)ccc4n(c1=O)c23
- Properties:
- ChEMBL ID: CHEMBL187738
- Molecule type: Small molecule
- Molecular weight: 843.94
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 195.34
- LogP: 2.22
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DAT (unknown origin)
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL5619007
- Molecular weight: 421.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.62
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: NC(=O)c1cc2cc(N3CCN(CCc4ccc5[nH]c(=O)ccc5c4)CC3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL5619395
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.57
- LogP: 2.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase p66/p51 G190A mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(COCn2c(COCc3ccccc3)cc(=O)[nH]c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3797710
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.32
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX2 by fluorescence assay
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2nc(-c3ccc(OC)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1622194
- Molecule type: Small molecule
- Molecular weight: 312.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.38
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1370; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL2023857
- Molecule type: Small molecule
- Molecular weight: 310.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 34.15
- LogP: 5.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP2D6
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1642412
- Molecule type: Small molecule
- Molecular weight: 397.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.55
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39200; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1642419
- Molecule type: Small molecule
- Molecular weight: 452.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.55
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.54