jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in human MCF7 cells assessed as nitric oxide release under light irradiation at 50 uM preincubated for 24 hrs followed by light irradiation for 15 mins by Griess assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
- Properties:
- ChEMBL ID: CHEMBL4079680
- Molecule type: Small molecule
- Molecular weight: 425.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.87
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
- Properties:
- ChEMBL ID: CHEMBL4102036
- Molecule type: Small molecule
- Molecular weight: 467.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.87
- LogP: 5.27
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ID50
- Label type: binary
- Binary semantics: activity
- Assay description: compound was tested for antagonistic activity against fenfluramine induced hyperthermia in rat after peroral administration at 50 mg/kg; NA denotes not active.
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(C)C)c(SCCN(C)C)nc2ccccc12.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL420930
- Molecule type: Small molecule
- Molecular weight: 378.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.73
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- 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 ID50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc2cc(-c3ccccc3)c(SCCN(C)C)nc12
- Properties:
- ChEMBL ID: CHEMBL73584
- Molecule type: Small molecule
- Molecular weight: 322.48
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 16.13
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay
- Assay cell type: HEK293-A
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C1CCCCC1)N1CCCC1c1nc(-c2cccc(F)c2)no1
- Properties:
- ChEMBL ID: CHEMBL1771646
- Molecule type: Small molecule
- Molecular weight: 343.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.23
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C(C1CCC1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1
- Properties:
- ChEMBL ID: CHEMBL1771672
- Molecule type: Small molecule
- Molecular weight: 329.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.23
- LogP: 3.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: ES2
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL2204952
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 99.69
- LogP: 1.41
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)NCc1cccc2ccccc12)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL2204959
- Molecule type: Small molecule
- Molecular weight: 329.4
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 90.46
- LogP: 2.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium smegmatis mc2155 assessed as growth inhibition at 160 ug/ml by resazurin microtiter plate assay
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: Cc1cn(C/C=C/Cn2c(=O)n3c4c(cc(N)cc42)CCC3)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1631397
- Molecule type: Small molecule
- Molecular weight: 367.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 107.81
- LogP: 0.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- 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: Cc1cn(C/C=C/Cn2c(=O)n3c4c(cccc42)CCC3)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1632627
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 81.79
- LogP: 1.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## 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: Enzyme Assay: Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-LRRK2[A2016T] (1326-2527) and GST-LRRK2[A2016T+G2019S] (1326-2527) enzyme was purified with glutathione sepharose from HEK293 cell lysate 36 h following transient transfection of the appropriate cDNA constructs. Peptide kinase assays, performed in triplicate, were set up in a total volume of 40 μl containing 0.5 μg LRRK2 kinase (which at approximately 10% purity gives a final concentration of 8 nM) in 50 mM Tris/HCl, pH 7.5, 0.1 mM EGTA, 10 mM MgCl2, 20 μM Nictide, 0.1 μM [γ-32P]ATP (500 cpm/pmol) and the indicated concentrations of inhibitor dissolved in DMSO. After incubation for 15 min at 30° C., reactions were terminated by spotting 35 μl of the reaction mix onto P81 phosphocellulose paper and immersion in 50 mM phosphoric acid. Samples were washed extensively and the incorporation of [γ-32P]ATP into Nictide was quantified by Cerenkov counting. IC50 values were calculated with GraphPad Prism using non-linear regression analysis.
- Target name: Leucine-rich repeat serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL509032
- Preferred name: TAE-684
- Molecule type: Small molecule
- Molecular weight: 614.22
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 102.93
- LogP: 5.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.1; units nM; pChEMBL 8.21; comment 370450

## Query Molecule B
- Canonical SMILES: CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12
- Properties:
- ChEMBL ID: CHEMBL6010956
- Molecular weight: 430.9
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.4
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)CC2
- Properties:
- ChEMBL ID: CHEMBL388313
- Molecule type: Small molecule
- Molecular weight: 376.55
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.41
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1818529
- Molecule type: Small molecule
- Molecular weight: 349.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.25
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)OCC1CCCN(Cc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4788813
- Molecule type: Unknown
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)OCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4781081
- Molecule type: Unknown
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1
- Properties:
- ChEMBL ID: CHEMBL5092943
- Molecule type: Unknown
- Molecular weight: 442.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.48
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL4298138
- Preferred name: REPOTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.55
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Glucose normalisation
- Label type: binary
- Binary semantics: activity
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1Cc1cc2cc(CC(SCc3ccccc3)C(=O)O)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL338818
- Molecule type: Small molecule
- Molecular weight: 483.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.47
- LogP: 6.92
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.25

## 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 Glucose normalisation; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1oc(C2CCCCC2)nc1Cc1cc2cc(CC3SC(=O)NC3=O)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL338903
- Molecule type: Small molecule
- Molecular weight: 424.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.34
- LogP: 5.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 clade G isolate BZ163 infected in PHA-stimulated human PBMC after 10 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2434978
- Molecule type: Small molecule
- Molecular weight: 572.73
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.21
- LogP: 5.55
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.2; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2435856
- Molecule type: Small molecule
- Molecular weight: 584.72
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.44
- LogP: 5.76
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LIMK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: LIM domain kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL3356433
- Preferred name: LX-7101
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 451.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.47
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL3410036
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.14
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity of compound against recombinant human Calpain 1
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](CC(=O)C1c2ccccc2Oc2ccccc21)C(=O)N[C@H](C=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL42716
- Molecule type: Small molecule
- Molecular weight: 435.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 5.28
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: CCNC(=O)C(=O)C(CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL296285
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 1.93
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant C-terminally flag tagged HDAC1
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL468513
- Molecule type: Small molecule
- Molecular weight: 460.62
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.09
- LogP: 5.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## 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: CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL472233
- Molecule type: Small molecule
- Molecular weight: 450.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.71
- LogP: 4.51
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2386163
- Molecule type: Small molecule
- Molecular weight: 428.48
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 158.44
- LogP: 0.68
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 354; units nM; pChEMBL 6.45
- type Ki; relation =; value 475; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1175
- Preferred name: DULOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 297.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 21.26
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.32