jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Nucleotide-binding oligomerization domain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(CCNCc2ccncc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL4800550
- Molecule type: Unknown
- Molecular weight: 425.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.84
- LogP: 3.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## 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: CCCCCn1c(N)nc2ccc3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL3326924
- Molecule type: Small molecule
- Molecular weight: 253.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.84
- LogP: 3.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay relative to dopamine
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N2CCN(CCOc3cc(OC)cc(OC)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4444245
- Molecule type: Unknown
- Molecular weight: 400.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 60.47
- LogP: 2.55
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.68

## 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 Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(OCCC2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4463707
- Molecule type: Unknown
- Molecular weight: 369.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing halide-sensitive yellow fluorescent protein assessed as increase in iodide influx preincubated with compound for 24 hrs in presence of VX-809 followed by compound washout and measured after 30 mins of stimulation with forskolin/genistein by fluorescence microplate reader
- 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: CCOC(=O)c1c(Cl)c2c(n1Cc1cccc(C)c1)-c1nc(NS(=O)(=O)c3ccccc3)ncc1CC2
- Properties:
- ChEMBL ID: CHEMBL5613892
- Molecular weight: 537.04
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.18
- LogP: 5.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1880; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(Br)c2c(n1Cc1cccc(C)c1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
- Properties:
- ChEMBL ID: CHEMBL5612129
- Molecular weight: 581.49
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.23
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PC3 cells at 10 uM after 48 to 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
- Properties:
- ChEMBL ID: CHEMBL4514780
- Molecule type: Unknown
- Molecular weight: 458.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.3
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## 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(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4462395
- Molecule type: Unknown
- Molecular weight: 392.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli at 50 ug/6 mm disk by paper disk method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2[nH]/c(=N\C3=NC(=O)N(C)C3=O)n(C)c2Cc2cc(OC)c(O)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL399527
- Preferred name: NAAMIDINE H
- Molecule type: Small molecule
- Molecular weight: 493.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.74
- LogP: 2.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.52

## 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: C/N=C1N=C(/N=c2\[nH]c(Cc3ccc(OC)cc3)c(Cc3cc(OC)c(O)c(OC)c3)n2C)C(=O)N\1C
- Properties:
- ChEMBL ID: CHEMBL251674
- Preferred name: NAAMIDINE I
- Molecule type: Small molecule
- Molecular weight: 506.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.03
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ErbB2 (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL3092308
- Molecule type: Small molecule
- Molecular weight: 514.99
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.64
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 112; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL3092314
- Molecule type: Small molecule
- Molecular weight: 531.03
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.64
- LogP: 5.19
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.61; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL674
- Preferred name: OSELTAMIVIR CARBOXYLATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 284.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 0.81
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hep2 cells measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3040; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)c6c(noc6C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3912189
- Molecule type: Small molecule
- Molecular weight: 493.73
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.33
- LogP: 7.29
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H](OC(C)=O)[C@]2(C)C[C@H](OC(C)=O)[C@H]3C(=C)C(=O)O[C@@H]3C12
- Properties:
- ChEMBL ID: CHEMBL515224
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 2.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.33

## 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 72400; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: C=C1CC[C@H](O)/C(C)=C\C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL458729
- Molecule type: Small molecule
- Molecular weight: 306.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.06
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1094143
- Molecule type: Small molecule
- Molecular weight: 405.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.79
- Rotatable bonds: 5
- 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: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 272; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1094132
- Molecule type: Small molecule
- Molecular weight: 420.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.73
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at VHL/EGFR L858R/T790M mutant in human H1975 cells assessed as induction of degradation of EGFR at 10 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: von Hippel-Lindau disease tumor suppressor/EGFR
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4638845
- Molecule type: Unknown
- Molecular weight: 872.98
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 201.59
- LogP: 4.31
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.05

## 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: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4643068
- Molecule type: Unknown
- Molecular weight: 961.09
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 220.05
- LogP: 4.35
- Rotatable bonds: 26
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Acyl coenzyme A:cholesterol acyltransferase inhibition in cell culture measured in murine IC-21 macrophages.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCc1cc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)on1
- Properties:
- ChEMBL ID: CHEMBL129826
- Molecule type: Small molecule
- Molecular weight: 536.71
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.82
- LogP: 7.93
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCc1cc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)no1
- Properties:
- ChEMBL ID: CHEMBL129727
- Molecule type: Small molecule
- Molecular weight: 536.71
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.82
- LogP: 7.93
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL391533
- Preferred name: COROSOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.06
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## 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 IC50; relation =; value 10510; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL230128
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.2
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Hydroxycarboxylic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL1087302
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 138.44
- LogP: 1.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: O=C(O)C1=C(NC(=O)C(O)Cc2nc(-c3ccc(O)cn3)no2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL1088213
- Molecule type: Small molecule
- Molecular weight: 374.35
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 158.67
- LogP: 0.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuronal acetylcholine receptor; alpha3/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4445542
- Molecule type: Unknown
- Molecular weight: 1759.06
- Heavy atoms: 120
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 27
- TPSA: 668.9
- LogP: -5.84
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.18; units nM; pChEMBL 8.93

## Query Molecule B
- Canonical SMILES: Clc1ccc(C2CC3CCC2N3)cn1
- Properties:
- ChEMBL ID: CHEMBL6623
- Preferred name: EPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 208.69
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 10.52