jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Cytochrome P450 26B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3787323
- Molecule type: Small molecule
- Molecular weight: 440.67
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 6.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL309282
- Molecule type: Small molecule
- Molecular weight: 386.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 6.12
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 77.62; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)/C(C#N)=N/Nc2ccc(C)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4291339
- Molecule type: Small molecule
- Molecular weight: 353.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.94
- LogP: 3.2
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Potassium channel subfamily K member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4745050
- Molecule type: Unknown
- Molecular weight: 341.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12800; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4778307
- Molecule type: Unknown
- Molecular weight: 359.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in TMPRSS2 gene expression in human LNCaP cells at 5 uM incubated for 48 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@H](C)c3ccc(F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5266226
- Molecular weight: 609.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.06
- LogP: 7.45
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## 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: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@@H](C)c3ccc(F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5275972
- Molecular weight: 609.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.06
- LogP: 7.45
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccc(NS(=O)(=O)Cc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL322688
- Molecule type: Small molecule
- Molecular weight: 540.69
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 5.82
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3ccccn3)CC1)CC2=O
- Properties:
- ChEMBL ID: CHEMBL419164
- Molecule type: Small molecule
- Molecular weight: 415.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.6
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PREP activity in mock-transfected human HEK293 cells using Z-Gly-Pro-AMC as substrate at 1 uM preincubated for 15 mins prior to substrate addition by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prolyl endopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL2333026
- Molecule type: Small molecule
- Molecular weight: 291.12
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 102.76
- LogP: -0.8
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.63

## 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: CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL2333024
- Molecule type: Small molecule
- Molecular weight: 319.17
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 102.76
- LogP: -0.16
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human CB1 receptor expressed in CHO cells at 10 uM by [35S]GTPgammaS assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL455951
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.77
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.88

## 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: CCCCCCN1C(=O)/C(=N/NC(=O)OC(C)(C)C)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL456785
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Phosphatidylcholine:ceramide cholinephosphotransferase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
- Properties:
- ChEMBL ID: CHEMBL4204126
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.97
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4205041
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against recombinant human LAR using fluorescein diphosphate (FDP) as a substrate
- Target name: Receptor-type tyrosine-protein phosphatase F
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=C(c2c[nH]c3ccccc23)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL60707
- Molecule type: Small molecule
- Molecular weight: 273.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.93
- LogP: 3.37
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: O=C1C=C(c2ccccc2)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL51447
- Molecule type: Small molecule
- Molecular weight: 234.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.88
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of the accumulation of [3H]5-HT into rat brain synaptosomes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL303313
- Molecule type: Small molecule
- Molecular weight: 344.91
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL64249
- Preferred name: CLOROTEPINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 344.91
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory)
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN(C(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL1473706
- Molecule type: Small molecule
- Molecular weight: 480.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 105.88
- LogP: 3.75
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22850; units nM; pChEMBL 4.64; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL1586285
- Molecule type: Small molecule
- Molecular weight: 531.66
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 68.7
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity was determined against Colon 26 adenocarcinoma cells
- Assay organism: Mus musculus
- Assay cell type: Colon 26
- Target name: Colon 26
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.7; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C\c2ccn(C)c(=O)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL432421
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.69
- LogP: 2.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: ATP-dependent Clp protease proteolytic subunit, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)c3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3)CCC(=O)N12
- Properties:
- ChEMBL ID: CHEMBL5639722
- Molecular weight: 607.55
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.19
- LogP: 5.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2200; units nM; pChEMBL 5.66
- type EC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)N1CCC(=O)N2[C@@H]([C@@H](C)CC)C(=O)N(Cc3cccc4ccccc34)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL5647348
- Molecular weight: 464.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.96
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(Cl)cc2Cl)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3343025
- Molecule type: Small molecule
- Molecular weight: 291.13
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 4.77
- Rotatable bonds: 1
- 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: 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: COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL395808
- Molecule type: Small molecule
- Molecular weight: 268.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cells assessed as inhibition of virus-induced cytopathic effect incubated for 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(CN2CCC(=CC#Cc3cc(C)c(Oc4ccnc(Nc5ccc(C#N)cc5)n4)c(C)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4879260
- Molecule type: Unknown
- Molecular weight: 583.69
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.37
- LogP: 6.86
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 782; units nM; pChEMBL 6.11

## 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: 0.36

Answer: 8.52