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: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate at 10 to 100 uM preincubated for 10 to 60 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nn([C@@H](C)c2ccc(CC(C)C)cc2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL3087192
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 2.65
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## 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: COc1nn([C@@H](C)c2ccc(-c3ccccc3)cc2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL3087168
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on p53-induced p21 transcription in response to DNA damage at 5 uM
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase inhibitor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Cl)c1ccc(NCCCN)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL609729
- Molecule type: Small molecule
- Molecular weight: 257.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 2.66
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.36

## 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: Cc1ccc(NCCCN)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL609728
- Molecule type: Small molecule
- Molecular weight: 209.25
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 1.66
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV genotype 1b J4 N-terminal His-tagged NS5Bdelta21 polymerase expressed in Escherichia coli C41(DE3) assessed as amount of double-stranded RNA synthesis
- Assay organism: Hepatitis C virus isolate HC-J4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O/C(=C\c1cccc(O)c1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1170960
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.88

## 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: O=C1/C(=C/c2ccc(N3CCOCC3)cc2)Oc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL1814450
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.23
- LogP: 2.55
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells assessed as chromatin fragmentation at 1 uM measured after 24 hrs by Hoechst 33342 staining based fluorescence microscopic method
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)c2[nH]c3ccccc3c2C1=O
- Properties:
- ChEMBL ID: CHEMBL396171
- Preferred name: MURRAYAQUINONE A
- Molecule type: Small molecule
- Molecular weight: 211.22
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.93
- LogP: 2.49
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.73

## 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=C1c2ccccc2C(=O)c2c1oc1ccccc21
- Properties:
- ChEMBL ID: CHEMBL4585750
- Molecule type: Unknown
- Molecular weight: 248.24
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 3.21
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
- Assay organism: Homo sapiens
- Assay cell type: SNC
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1093401
- Molecule type: Small molecule
- Molecular weight: 391.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.06
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5319; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1093400
- Molecule type: Small molecule
- Molecular weight: 408.31
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.06
- LogP: 4.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MMP2
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NNC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL5283314
- Molecular weight: 653.91
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 152.42
- LogP: 6.94
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL460657
- Preferred name: ELAIDIC ACID
- Molecule type: Small molecule
- Molecular weight: 282.47
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.11
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Corrector activity at 3xHA-tagged full-length human CFTR S492F mutant expressed in human CFBE41o- cells assessed as rescue of forskolin/VX-770-induced transepithelial short-circuit current at 10 uM measured after 24 hrs in presence of VX-809/N-(5-(4-fluorobenzyl)thiazol-2-yl)-2,5-dimethylfuran-3-carboxamide by electrophysiological method
- Assay organism: Homo sapiens
- Assay cell type: CFBE41o-
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(-n2nc(-c3ccccc3)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)[nH]c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL5595700
- Molecular weight: 477.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.42

## 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: CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL5593448
- Molecular weight: 510.02
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.9
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: SU-DHL-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1
- Properties:
- ChEMBL ID: CHEMBL2442249
- Molecule type: Small molecule
- Molecular weight: 449.9
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.6
- LogP: 5.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## 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: Nc1ncnc2c1c(-c1ccc(CO)cc1)nn2CC(Cl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4452230
- Molecule type: Unknown
- Molecular weight: 379.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 3.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [3H]l-quinuclidinyl benzilate ([3H]L-QNB) to muscarinic acetylcholine receptor of periaqueductal region of midbrain
- Assay organism: Rattus norvegicus
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL17045
- Preferred name: OTENZEPAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 421.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.78
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL9967
- Preferred name: PIRENZEPINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.78
- LogP: 1.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against NHDF after 4 days by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: NHDF
- Target name: NHDF
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
- Properties:
- ChEMBL ID: CHEMBL578588
- Molecule type: Small molecule
- Molecular weight: 346.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CC1(CC(=O)NCc2ccc(-c3ccc(F)cc3)cc2)CC2(CCCCC2)OO1
- Properties:
- ChEMBL ID: CHEMBL568472
- Molecule type: Small molecule
- Molecular weight: 397.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 5.31
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-necroptic activity in mouse L929 cells incubated for 3 hrs in presence of TNF alpha/zVAD by celltiter-glo assay
- Assay organism: Mus musculus
- Assay cell type: L929
- Target name: L929
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1
- Properties:
- ChEMBL ID: CHEMBL2171132
- Molecule type: Small molecule
- Molecular weight: 465.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.04
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2cn[nH]c2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL2171131
- Molecule type: Small molecule
- Molecular weight: 451.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.9
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human Jurkat cells after 96 hrs
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(OC(=O)CCC(P(=O)(O)O)P(=O)(O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL437794
- Preferred name: CAMDRONATE
- Molecule type: Small molecule
- Molecular weight: 578.41
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 202.55
- LogP: 2.09
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TRK autophosphorylation (unknown origin)
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc3c(c2)[nH]c2ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)on5)cc4)c23)cn1
- Properties:
- ChEMBL ID: CHEMBL5574131
- Molecular weight: 520.6
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.55
- LogP: 5.72
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## 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: Cn1cc(-c2ccc3c(c2)[nH]c2ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c23)cn1
- Properties:
- ChEMBL ID: CHEMBL5569461
- Molecular weight: 533.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 118.34
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL385175
- Molecule type: Small molecule
- Molecular weight: 727.84
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.37
- LogP: 8.16
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL435167
- Molecule type: Small molecule
- Molecular weight: 665.77
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.37
- LogP: 6.98
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.96