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: Inhibition of mitochondrial complex 1 in human MCF7 cells assessed as concentration required to obtain half maximal lactate production after 3 hrs by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(O)Cc1oc(OC)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1097844
- Molecule type: Small molecule
- Molecular weight: 324.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.31
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CCCCCCCC[C@](C)(O)CCc1oc(OC)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1097830
- Molecule type: Small molecule
- Molecular weight: 338.49
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.7
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Non-competitive inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](O)C(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL4207574
- Molecule type: Small molecule
- Molecular weight: 678.86
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 183.21
- LogP: 2.41
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.16

## 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@@H]1CC(=O)[C@H](O)[C@]2(O)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL4204107
- Molecule type: Small molecule
- Molecular weight: 576.73
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 156.91
- LogP: 1.45
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus pumilus NCTC 8241
- Assay organism: Bacillus pumilus
- Target name: Bacillus pumilus
- Target type: ORGANISM
- Target organism: Bacillus pumilus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2413544
- Molecule type: Small molecule
- Molecular weight: 477.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.26
- LogP: 2.28
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.33

## 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: CCCCCCCCCCCCOCc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2413541
- Molecule type: Small molecule
- Molecular weight: 426.55
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.78
- LogP: 2.61
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Propionibacterium acnes in aerobic condition
- Assay organism: Cutibacterium acnes
- Target name: Cutibacterium acnes
- Target type: ORGANISM
- Target organism: Cutibacterium acnes

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccccc2)Oc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL382905
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.71
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## 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: COc1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2288227
- Molecule type: Small molecule
- Molecular weight: 390.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein-S-isoprenylcysteine O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccccc1Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1946587
- Molecule type: Small molecule
- Molecular weight: 519.75
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 7.61
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

## 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(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL3219959
- Molecule type: Small molecule
- Molecular weight: 295.49
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.09
- LogP: 4.62
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human M14 cells
- Assay organism: Homo sapiens
- Assay cell type: M14
- Target name: M14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CC/C(C)=C/CC/C(C)=C/CCC(CC(=O)O)C(=O)[O-])C(C)(C)CCC1.O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
- Properties:
- ChEMBL ID: CHEMBL446125
- Preferred name: FASCAPLYSIN A
- Molecule type: Small molecule
- Molecular weight: 674.88
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 114.17
- LogP: 8.73
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL258765
- Preferred name: FASCAPLYSIN CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 306.75
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 0.15
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for antiviral activity against human cytomegalovirus (HCMV) in plaque reduction assay.
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL101892
- Preferred name: SANGIVAMYCIN
- Molecule type: Small molecule
- Molecular weight: 309.28
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 169.74
- LogP: -2.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

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

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

## Query Molecule B
- Canonical SMILES: N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL3142829
- Molecule type: Small molecule
- Molecular weight: 316.28
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 178.97
- LogP: -0.19
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of b-Raf
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(-c2ccnc3cc(-c4cnc[nH]4)nn23)c1)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1089411
- Molecule type: Small molecule
- Molecular weight: 448.41
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.97
- LogP: 5.06
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.4

## 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 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1091685
- Molecule type: Small molecule
- Molecular weight: 601.63
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.68
- LogP: 5.86
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cell growth inhibition against HR, human gastric cancer cells using MTS assay
- Assay organism: Homo sapiens
- Assay tissue: Stomach
- Assay cell type: Cancer cell lines
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL86236
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 669; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: COc1ccc(O)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL315222
- Molecule type: Small molecule
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 2.66
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP9
- Assay organism: Homo sapiens
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL321556
- Molecule type: Small molecule
- Molecular weight: 312.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 0.21
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL243236
- Molecule type: Small molecule
- Molecular weight: 325.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.61
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human HCT116 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CO[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL251012
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.89
- LogP: 3.68
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C(CCCCC(OCc1ccccc1)C(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL402718
- Molecule type: Small molecule
- Molecular weight: 356.42
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 3.28
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transient Transfection Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager).
- Assay cell type: HUH 7-lunet
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]c5c4)ccc3c2)[nH]1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3920672
- Molecule type: Small molecule
- Molecular weight: 830.95
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 174.64
- LogP: 8.29
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.84; units nM; pChEMBL 9.08; comment 428752

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c4c3)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4115422
- Molecule type: Small molecule
- Molecular weight: 728.85
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 183.87
- LogP: 5.09
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 10.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cc(C)c(=O)n(C)c2C)c(OC)cc1CN(C)C
- Properties:
- ChEMBL ID: CHEMBL3824351
- Molecule type: Small molecule
- Molecular weight: 330.43
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61917; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN(C)C
- Properties:
- ChEMBL ID: CHEMBL3823599
- Molecule type: Small molecule
- Molecular weight: 330.43
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MRC5 cells incubated for 36 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1cc(C=C2c3cccnc3-c3ncccc32)c(-c2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4444209
- Molecule type: Unknown
- Molecular weight: 441.97
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5.51
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9810; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1cc(C=C2c3cccnc3-c3ncccc32)c(-c2ccc(F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4466380
- Molecule type: Unknown
- Molecular weight: 425.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse assessed as effect on postural changes up to 50 mg/kg, ip administered for 5 days/week for two cycles and measured daily starting from day 1
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cn1c(Sc2ccc(C(=O)NO)cc2)nnc1-c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4537736
- Molecule type: Unknown
- Molecular weight: 332.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.04
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(Cn2nnnc2-c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4448410
- Molecule type: Unknown
- Molecular weight: 301.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.93
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0