jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)CCCC2.[Na+]
- Properties:
- ChEMBL ID: CHEMBL331698
- Molecule type: Small molecule
- Molecular weight: 396.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.41
- LogP: -1.84
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(Sc2ccc3c(Sc4ccc(C(C)C)cc4)c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)cnc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL391080
- Molecule type: Small molecule
- Molecular weight: 569.79
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.42
- LogP: 8.86
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reversal of scopolamine induced cognitive impairment impairment in Sprague-Dawley rat at 1 mg/kg, po pre treated for 2 hrs followed by scopolamine addition further treated for 30 mins and measured after 1 hr by novel object recognition test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL4471055
- Molecule type: Unknown
- Molecular weight: 438.94
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.77
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## 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: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human TRPV1 E649A mutant expressed in HEK293 cell assessed as inhibition of capsaicin-induced calcium flux at 375 uM for 30 mins before capsaicin challenge measured after 48 hrs by fluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC)[C@@H](C)O)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1784750
- Preferred name: NOBILAMIDE B
- Molecule type: Small molecule
- Molecular weight: 836
- Heavy atoms: 60
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 261.23
- LogP: 1
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.07

## 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: C/C=C1\NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC)[C@@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL1784748
- Molecule type: Small molecule
- Molecular weight: 817.99
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 230
- LogP: 1.48
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(OC)cc4)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4434996
- Molecule type: Unknown
- Molecular weight: 458.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.22
- LogP: 5.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4cccnc4)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4456918
- Molecule type: Unknown
- Molecular weight: 429.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.88
- LogP: 4.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse 11betaHSD1 in 3T3L1 cells assessed as conversion of [1,2-(N)3H]-cortisone to cortisol after 1 hr by liquid scintillation counter
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL2152237
- Molecule type: Small molecule
- Molecular weight: 469.61
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.6
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL2152223
- Molecule type: Small molecule
- Molecular weight: 467.03
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human KB-3-1 cells assessed as reduction in cell viability up to 30 uM after 68 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB 3-1
- Target name: KB 3-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O)CCO
- Properties:
- ChEMBL ID: CHEMBL4084480
- Molecule type: Small molecule
- Molecular weight: 484.55
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 179.74
- LogP: -0.38
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)NCCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4092227
- Molecule type: Small molecule
- Molecular weight: 752.86
- Heavy atoms: 53
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 264.24
- LogP: -0.1
- Rotatable bonds: 24
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O.CCOC(=O)CNC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL264985
- Molecule type: Small molecule
- Molecular weight: 617.66
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 201.21
- LogP: 2.46
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6840; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC(=O)O.CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL191912
- Molecule type: Small molecule
- Molecular weight: 590.63
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 181.34
- LogP: 3.38
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Vimentin phosphorylation in human GCT cells at 1 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: GCT
- Target name: Vimentin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5418784
- Molecular weight: 359.26
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## 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: Clc1cccc(N2CCN(c3ccnc4c(Cl)cccc34)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5403039
- Molecular weight: 358.27
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 4.87
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity against Medicago sativa (alfalfa) assessed as seed germination
- Assay organism: Medicago sativa
- Target name: Medicago sativa
- Target type: ORGANISM
- Target organism: Medicago sativa

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL201083
- Preferred name: 4-HYDROXYACETOPHENONE
- Molecule type: Small molecule
- Molecular weight: 136.15
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 1.59
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.6

## 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: N/C(=C\C(=O)c1ccc(O)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2251706
- Molecule type: Small molecule
- Molecular weight: 231.17
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 1.98
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MBT domain containing MBTD1 (unknown origin) using H4K20me2 peptide by Alpha-Screen methylated histone peptide competition assay
- Assay organism: Homo sapiens
- Target name: MBT domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2426474
- Molecule type: Small molecule
- Molecular weight: 466.67
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.1
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.68

## 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 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2426364
- Molecule type: Small molecule
- Molecular weight: 529.73
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.13
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Potassium-transporting ATPase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[S+]([O-])c2ncccc2C(=O)Nc2ccncc2)c(OCCF)c1
- Properties:
- ChEMBL ID: CHEMBL325803
- Molecule type: Small molecule
- Molecular weight: 429.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.4
- LogP: 3.39
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Nc1ccccc1C[S+]([O-])c1nc2cc(C(F)(F)F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL20309
- Molecule type: Small molecule
- Molecular weight: 339.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: PDSP Primary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintilation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter.
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1257131
- Preferred name: RAUWOLSCINE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 390.91
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.56
- LogP: 3.07
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.73

## 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; relation =; value 31.04; units %; comment Inactive

## Query Molecule B
- Canonical SMILES: Br.Br.N=C(N)SCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL1490875
- Molecule type: Small molecule
- Molecular weight: 332.07
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.55
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate at 50 uM incubated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)NCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4555086
- Molecule type: Unknown
- Molecular weight: 378.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.63
- LogP: 4.15
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.21

## 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: COc1ccc(C(=O)NCCCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4575512
- Molecule type: Unknown
- Molecular weight: 406.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.63
- LogP: 4.93
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of URAT1 F365Y mutant (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Nc2cnccc2SCc2ccccc2C(=O)[O-])c2ccccc12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5202967
- Molecular weight: 433.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.84
- LogP: 1.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1570; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5170470
- Molecular weight: 370.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.81
- LogP: 0.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of bax-3 expression in mouse B16 cells at 9.7 uM measured after 48 hrs by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CN)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL5559207
- Molecular weight: 519.73
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.31
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)CN)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL5542385
- Molecular weight: 505.7
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.31
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1