jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: GABAA, Flunitrazepam, Central radioligand binding (ligand: [3H] Flunitrazepam)
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL12
- Preferred name: DIAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 284.75
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 23.5; units nM; pChEMBL 7.63

## Query Molecule B
- Canonical SMILES: O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
- Properties:
- ChEMBL ID: CHEMBL452
- Preferred name: CLONAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.72
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.6
- LogP: 3.04
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV BK NS5B polymerase after 15 mins
- Assay organism: Hepatitis C virus (isolate BK)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)c(C(=O)NCc3ccccc3)cc(C#N)c21
- Properties:
- ChEMBL ID: CHEMBL1778564
- Molecule type: Small molecule
- Molecular weight: 445.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 115.21
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 980; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCc3cnccn3)cc(C#N)c21
- Properties:
- ChEMBL ID: CHEMBL1778577
- Molecule type: Small molecule
- Molecular weight: 420.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 121.12
- LogP: 3.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1Cl
- Properties:
- ChEMBL ID: CHEMBL67664
- Molecule type: Small molecule
- Molecular weight: 322.75
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.5
- LogP: 2.2
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1060; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL291891
- Molecule type: Small molecule
- Molecular weight: 398.85
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.5
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SHP-2 (224 to 528 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(F)(F)c1ccc2sccc2c1
- Properties:
- ChEMBL ID: CHEMBL5555119
- Molecular weight: 264.19
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71800; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5567968
- Molecular weight: 400.32
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 70.67
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 2008 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 2008
- Target name: 2008
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(Cl)CN(Cc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4438350
- Molecule type: Unknown
- Molecular weight: 237.77
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CCCCN1CCCC(Cl)C1
- Properties:
- ChEMBL ID: CHEMBL4474566
- Molecule type: Unknown
- Molecular weight: 175.7
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.49
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
- Assay organism: Homo sapiens
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncccc1-c1nc2ccc(Oc3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3640751
- Molecule type: Small molecule
- Molecular weight: 448.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.87
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 83.1; units nM; pChEMBL 7.08; comment 228757

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3640738
- Molecule type: Small molecule
- Molecular weight: 586.74
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.19
- LogP: 5.37
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858 mutant
- Target name: Epidermal growth factor receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN([C@H]2CC[C@@H](n3nc(-c4ccc(Nc5nc6cc(Cl)ccc6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1256422
- Molecule type: Small molecule
- Molecular weight: 576.08
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.16
- LogP: 5.48
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1470; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1256427
- Molecule type: Small molecule
- Molecular weight: 616.17
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 123.39
- LogP: 5.75
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PMA-stimulated MMP-9 secretion in human HT1080 cells at 100 uM after 24 hrs by gelatin zymography
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCO[N+](=O)[O-])C1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2063425
- Molecule type: Small molecule
- Molecular weight: 414.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 140.11
- LogP: 1.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## 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: O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CCO[N+](=O)[O-])CC2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2063427
- Molecule type: Small molecule
- Molecular weight: 468.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 140.11
- LogP: 2.35
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 6B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
- Properties:
- ChEMBL ID: CHEMBL3621867
- Molecule type: Small molecule
- Molecular weight: 315.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.21
- LogP: 1.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63095.73; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL3621857
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 2.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 20S proteasome post-glutamyl peptide hydrolyzing activity using Z-Leu-Leu-Glu-AMC as substrate measured over 10 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Proteasome component C5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)Cn1cc(Br)c2ncccc2c1=O)B(O)O
- Properties:
- ChEMBL ID: CHEMBL2385819
- Molecule type: Small molecule
- Molecular weight: 396.05
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.45
- LogP: 0.7
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17600; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)n1ccc2ncccc2c1=O)B(O)O
- Properties:
- ChEMBL ID: CHEMBL2385818
- Molecule type: Small molecule
- Molecular weight: 331.18
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.45
- LogP: 0.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiosteoporotic activity in glucocorticoid-induced Wistar rat osteoporosis model assessed as increase in trabecula thickness at 30 mg/kg/day, po administered six times a week for 3 months by toluidine blue staining-based light microscopic analysis relative to dexamethasone
- Assay organism: Rattus norvegicus
- Assay tissue: Trabecula
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2ccc(OC)cc2o1
- Properties:
- ChEMBL ID: CHEMBL3415232
- Molecule type: Small molecule
- Molecular weight: 220.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## 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(=O)c1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL541695
- Molecule type: Small molecule
- Molecular weight: 176.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 3.1
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCc1cccc([C@@H](O)[C@@H](N)CO)n1
- Properties:
- ChEMBL ID: CHEMBL420779
- Molecule type: Small molecule
- Molecular weight: 252.36
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 1.56
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.61

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: N[C@@H](CO)[C@H](O)c1cccc(CCCCCc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL82983
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 2.39
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## 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: Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs by alamar blue assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: CN1CCN(CC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL594910
- Molecule type: Small molecule
- Molecular weight: 484.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.75
- LogP: 3.67
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21890; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CN1CCN(C(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL595763
- Molecule type: Small molecule
- Molecular weight: 546.67
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.75
- LogP: 5.03
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse TGR5
- Assay organism: Mus musculus
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@H]3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4789628
- Molecule type: Unknown
- Molecular weight: 583.81
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 150.92
- LogP: 1.94
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 62.3; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CN(CC[N+](C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5286836
- Molecular weight: 729.65
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 93.22
- LogP: 5.87
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A375 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3774414
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.81
- LogP: 3.38
- Rotatable bonds: 8
- Ring count: 3
- 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 = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: Cc1nc2c(c(N(C)c3ccc(OCC(=O)NO)cc3)n1)CCC2
- Properties:
- ChEMBL ID: CHEMBL3775581
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.58
- LogP: 1.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.54