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: Antitubercular activity against active stage of Mycobacterium tuberculosis H37Ra ATCC 25177 after 8 days by XRMA
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1C[C@@H](NC(=N)N)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1C[C@@H](NC(=N)N)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1C[C@@H](NC(=N)N)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1C[C@@H](NC(=N)N)C[C@H]1C(=O)NCCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4162491
- Molecule type: Unknown
- Molecular weight: 1647.93
- Heavy atoms: 117
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 22
- TPSA: 823.66
- LogP: -11.87
- Rotatable bonds: 46
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7440; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1C[C@@H](C(=O)NCCC(N)=O)N(CCCNC(=N)N)C1
- Properties:
- ChEMBL ID: CHEMBL4176131
- Molecule type: Unknown
- Molecular weight: 1711.07
- Heavy atoms: 121
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 23
- TPSA: 862.06
- LogP: -11.01
- Rotatable bonds: 62
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]-PDBu binding to PKCdelta C1B domain (unknown origin) by competitive binding assay
- Assay organism: Homo sapiens
- Target name: Protein kinase C delta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C
- Properties:
- ChEMBL ID: CHEMBL5288713
- Molecular weight: 437.63
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
- Properties:
- ChEMBL ID: CHEMBL5172923
- Molecular weight: 437.63
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sigma receptor 2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4541086
- Molecule type: Unknown
- Molecular weight: 379.85
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.32
- LogP: 1.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 432; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL595547
- Preferred name: 5'-CARBOXY ADENOSINE
- Molecule type: Small molecule
- Molecular weight: 281.23
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 156.61
- LogP: -1.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human L363 cells assessed as decrease in cell viability at 20 uM after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: L-363
- Target name: L-363
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2063869
- Preferred name: GDC-0152
- Molecule type: Protein
- Max clinical phase: 1
- Molecular weight: 498.65
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.32
- LogP: 2.81
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.52

## 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: CN[C@@H](C)C(=O)N[C@@H](Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
- Properties:
- ChEMBL ID: CHEMBL4288478
- Molecule type: Small molecule
- Molecular weight: 580.6
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 3.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of histamine H2 receptor at 10 uM
- Assay organism: Homo sapiens
- Target name: Histamine H2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1(C#CC(O)(c2ccccc2)c2ccccn2)CN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL200210
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.87

## 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: COC1(C#CC(O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL200319
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM). The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase ATR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cncn1-c1ccncc1NC(=O)c1c(N)nn2cc(F)cnc12
- Properties:
- ChEMBL ID: CHEMBL5777455
- Molecular weight: 352.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.02
- LogP: 1.59
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 505; units nM; pChEMBL 6.3; comment 959634

## Query Molecule B
- Canonical SMILES: CC(C)N1CCCC1C(=O)N1CCN(c2c(F)cncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5822981
- Molecular weight: 513.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.99
- LogP: 1.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of epithelial-mesenchymal transition in human MDA-MB-231 cells assessed as downregulation of fibronectin expression at 10 uM measured after 24 hrs by Western blot assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)n(-c2ccc(C(F)(F)F)cc2)nc1C(=O)Nc1cccc(C(=O)N(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL5093154
- Molecule type: Unknown
- Molecular weight: 460.41
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.53
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL239767
- Molecule type: Small molecule
- Molecular weight: 352.14
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.5
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Nuclear receptor subfamily 4 group A member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961797
- Preferred name: SR9011
- Molecule type: Small molecule
- Molecular weight: 479.05
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.72
- LogP: 5.53
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## 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: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1229592
- Molecule type: Small molecule
- Molecular weight: 494.98
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)(CC)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(=O)O)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL5414208
- Molecular weight: 458.68
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 7.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15300; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(=O)CCC(C)C)[C@]4(C)C(C(=O)O)=CC[C@H]4[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5434354
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 7.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SIRT2 defatty-acylase activity measured after preincubation by HPLC method
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCNc1cccc2c1C(=O)N(C1CCC(=O)NC1)C2=O)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5267372
- Molecular weight: 835.13
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 167.2
- LogP: 7.27
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## 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: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCNc1cccc2c1C(=O)N(C1CCC(=O)NC1)C2=O)C(=O)NC
- Properties:
- ChEMBL ID: CHEMBL5273182
- Molecular weight: 861.16
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 185.66
- LogP: 5.41
- Rotatable bonds: 35
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNC2=NCCCN2)cc1
- Properties:
- ChEMBL ID: CHEMBL122000
- Molecule type: Small molecule
- Molecular weight: 489.55
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 158.22
- LogP: 0.17
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.93; units nM; pChEMBL 9.03

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL123262
- Molecule type: Small molecule
- Molecular weight: 508.6
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 137.49
- LogP: 2.39
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 10.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin
- Assay organism: Rattus norvegicus
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(CNC(C)=N)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1269105
- Molecule type: Small molecule
- Molecular weight: 214.7
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.11
- LogP: 2.2
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## 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 IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Br.CC(=N)NC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1269104
- Molecule type: Small molecule
- Molecular weight: 305.22
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 35.88
- LogP: 3.94
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against herpes simplex virus type 1 using ELISA
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: N#Cc1c(N)n(Cc2ccccc2)c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL326840
- Molecule type: Small molecule
- Molecular weight: 264.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.54
- LogP: 1.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## 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 IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: C=CCn1c(N)c(C#N)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL115858
- Molecule type: Small molecule
- Molecular weight: 214.23
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.54
- LogP: 0.65
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human liver microsomes treated with 2-Chloro-N-(4-methyl-1H-imidazol-2-yl)-5-(pivalamidomethyl)benzamide at 2 uM after 0.5 hrs in presence of 1:1 ratio of unlabeled GSH and [glycine 13C2,15N]-labelled GSH by HPLC-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2nc(CSC[C@H](N)C(=O)NCC(=O)O)c[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4227711
- Molecule type: Small molecule
- Molecular weight: 525.03
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 179.3
- LogP: 1.74
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)NC2=NC(C)(O)C(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)N2)c1
- Properties:
- ChEMBL ID: CHEMBL4226865
- Molecule type: Small molecule
- Molecular weight: 672.16
- Heavy atoms: 45
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 261.64
- LogP: -0.66
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1