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: Binding affinity for human cloned Dopamine receptor D2L
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN2c3ccccc3Cc3ccccc3C2C1
- Properties:
- ChEMBL ID: CHEMBL6437
- Preferred name: MIANSERIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.08
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7079.46; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
- Properties:
- ChEMBL ID: CHEMBL83658
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LoVo cells expressing K-ras G13D mutant assessed as reduction in cell viability after 96 hrs by CellTiter-Glo luminescence assay or methylene blue assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL1097999
- Preferred name: E-6201
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 389.45
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.09
- LogP: 2.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 132; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL1097700
- Molecule type: Small molecule
- Molecular weight: 375.42
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.09
- LogP: 1.88
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c3c(c2c1)CC1c2cc4c(cc2CCN1C3)OCO4
- Properties:
- ChEMBL ID: CHEMBL3916182
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.72
- LogP: 3.56
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16500; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c3c(c2c1)C[C@H]1c2cc4c(cc2CCN1C3)OCO4
- Properties:
- ChEMBL ID: CHEMBL3892879
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.72
- LogP: 3.56
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ovine COX1 assessed as PGE2 formation at 50 uM by enzyme immunoassay
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc2[nH]c(Cc3ccc(F)cc3)c(Cc3ccc(F)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2041698
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.93
- LogP: 5.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.5

## 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: NS(=O)(=O)c1ccc2[nH]c(Cc3ccc(Br)cc3)c(Cc3ccc(Br)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2041703
- Molecule type: Small molecule
- Molecular weight: 534.27
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 75.95
- LogP: 5.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Mus musculus albino (mouse) assessed as minimal motor impairment at 300 mg/kg, ip after 0.5 hr by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nnc(-n3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2235580
- Molecule type: Small molecule
- Molecular weight: 380.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.81
- LogP: 4.41
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.46

## 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: O=c1c2ccccc2nc(-c2ccccc2)n1-c1nnc(-c2ccc(Cl)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL2235578
- Molecule type: Small molecule
- Molecular weight: 400.83
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.81
- LogP: 4.76
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incubated for 24 hrs by CCK8 assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4570304
- Molecule type: Unknown
- Molecular weight: 2914.69
- Heavy atoms: 206
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 36
- TPSA: 1028.04
- LogP: 0.57
- Rotatable bonds: 110
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4445684
- Molecule type: Unknown
- Molecular weight: 2914.69
- Heavy atoms: 206
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 36
- TPSA: 1028.04
- LogP: 0.57
- Rotatable bonds: 110
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in mouse at 300 mg/kg, ip after 0.5 hrs by 6Hz psychomotor seizure test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCc1cc(C(O)C(F)(F)F)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2069562
- Molecule type: Small molecule
- Molecular weight: 234.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.94
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.84

## 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: CCc1cc(C(O)C(F)(F)F)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2069561
- Molecule type: Small molecule
- Molecular weight: 220.19
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.55
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MINO cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MINO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2c(n1Cc1cc(OC)c(OC)c(OC)c1)-c1oncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL4755273
- Molecule type: Unknown
- Molecular weight: 426.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.95
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1oncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL4747905
- Molecule type: Unknown
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.72
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780 cells
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
- Properties:
- ChEMBL ID: CHEMBL246687
- Molecule type: Small molecule
- Molecular weight: 456.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.3
- LogP: 3.54
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
- Properties:
- ChEMBL ID: CHEMBL248321
- Molecule type: Small molecule
- Molecular weight: 464.96
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.49
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C#CCN1CCCC1)N(C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL109626
- Molecule type: Small molecule
- Molecular weight: 209.29
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.57
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: O=C1CNC(=O)N1CC#CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL111467
- Molecule type: Small molecule
- Molecular weight: 221.26
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: -0.36
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]CP55.94 from CB1 receptor in mouse brain fraction
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2165084
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.35
- LogP: 4.47
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## 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: Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)s1
- Properties:
- ChEMBL ID: CHEMBL2165070
- Molecule type: Small molecule
- Molecular weight: 436.58
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.42
- LogP: 5.71
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcriptional enhancer factor TEF-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/CO)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(Cl)c23)C1
- Properties:
- ChEMBL ID: CHEMBL5428867
- Molecular weight: 452.82
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 3.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- 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; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3)nc(C3CN(C(=O)C4=CCC4)C3)nc21
- Properties:
- ChEMBL ID: CHEMBL5400400
- Molecular weight: 429.4
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.14
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: Glucagon-like peptide 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL406845
- Molecule type: Small molecule
- Molecular weight: 301.78
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.75

## 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 Potency; value 5623.4; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cc(O)n2nc(-c3ccccc3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL154762
- Molecule type: Small molecule
- Molecular weight: 225.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.42
- LogP: 2.41
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of TRAP1 in nude mouse xenografted with human NCI-H460 cells assessed as increase in AMPK phosphorylation at 5 mg/kg, ip administered daily by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: NCI-H460
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4641095
- Molecule type: Unknown
- Molecular weight: 838.55
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.08
- LogP: 4.45
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.11

## 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: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4632612
- Molecule type: Unknown
- Molecular weight: 894.66
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.08
- LogP: 6.01
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
- Assay organism: Homo sapiens
- Target name: Steroid 17-alpha-hydroxylase/17,20 lyase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3415124
- Molecule type: Small molecule
- Molecular weight: 336.48
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 4.87
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3415117
- Molecule type: Small molecule
- Molecular weight: 339.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 4.05
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.64