jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human V1a receptor expressed in HEK293FT cells incubated for 30 mins by beta-arrestin recruitment assay
- Assay organism: Homo sapiens
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
- Properties:
- ChEMBL ID: CHEMBL4204210
- Molecule type: Small molecule
- Molecular weight: 531.69
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.74
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3763342
- Molecule type: Small molecule
- Molecular weight: 581.68
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.2
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
- Assay organism: Rattus norvegicus
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(NCCC[C@H](N)C[C@@H](O)CCCN)N[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL241130
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 19
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 163.32
- LogP: -1.11
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: N=C(NCCC[C@H](N)C[C@H](O)CCN)N[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL241132
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 18
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 163.32
- LogP: -1.5
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Dopaminergic activity in Sprague-Dawley rat assessed as biting behavior up to 50 ug administered into nucleus accumbens
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL59
- Preferred name: DOPAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.18
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 0.6
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## 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: CCN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL3230208
- Molecule type: Small molecule
- Molecular weight: 247.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: General Materials.S-adenosylmethionine (SAM), S-adenosylhomocysteine (SAH), bicine, KCl, Tween20, dimethylsulfoxide (DMSO), bovine skin gelatin (BSG), and Tris(2-carboxyethyl)phosphine hydrochloride solution (TCEP) were purchased from Sigma-Aldrich at the highest level of purity possible. 3H-SAM was purchase from American Radiolabeled Chemicals with a specific activity of 80 Ci/mmol. 384-well streptavidin Flashplates were purchased from PerkinElmer.Substrates.Peptide representative of human histone H4 residues 1-15 was synthesized with a C-terminal linker-affinity tag motif and a C-terminal amide cap by 21st Century Biochemicals. The peptide was high high-performance liquid chromatography (HPLC) purified to greater than 95% purity and confirmed by liquid chromatography mass spectrometry (LC-MS). The sequence was Ac-SGRGKGGKGLGKGGA[K-Biot]-amide (SEQ ID NO.:3).Molecular Biology:Full-length human PRMT5 (NM_6109.3) transcript variant 1 clone was amplified from a fetal brain cDNA library, incorporating flanking 5′ sequence encoding a FLAG tag (MDYKDDDDK) (SEQ ID NO.:4) fused directly to Ala 2 of PRMT5. Full-length human MEP50 (NM_024102) clone was amplified from a human testis cDNA library incorporating a 5′ sequence encoding a 6-histidine tag (MHHHHHH) (SEQ ID NO.:5) fused directly to Arg 2 of MEP50. The amplified genes were sublconed into pENTR/D/TEV (Life Technologies) and subsequently transferred by Gateway attL×attR recombination to pDEST8 baculvirus expression vector (Life Technologies).
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Oc1cccc2cccnc12)C(=O)NC[C@H](O)CN1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL3980905
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.69
- LogP: 2.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 656409

## Query Molecule B
- Canonical SMILES: O=C(COc1ccccc1-c1cc[nH]n1)NCC(O)CN1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL3922558
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.48
- LogP: 1.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL373065
- Molecule type: Small molecule
- Molecular weight: 558.76
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.63
- LogP: 1.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.32

## 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: O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL227279
- Molecule type: Small molecule
- Molecular weight: 412.3
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.09
- LogP: 2.71
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhi in presence of liver S9 fraction
- Assay organism: Salmonella enterica subsp. enterica serovar Typhi
- Assay tissue: Liver
- Target name: Salmonella typhi
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhi

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL301499
- Molecule type: Small molecule
- Molecular weight: 235.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: -0.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## 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: Nc1nccn2c(C[C@H](O)CO)cnc12
- Properties:
- ChEMBL ID: CHEMBL3290651
- Molecule type: Small molecule
- Molecular weight: 208.22
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.67
- LogP: -0.79
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to wild type c-MYC 24-mer G-quadruplex DNA (unknown origin) at 4:1 ligand:DNA molar ratio by isothermal titration calorimetry
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(N/N=N/c2ccc(C(=N)N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3827181
- Molecule type: Small molecule
- Molecular weight: 263.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.62
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

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

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

## Query Molecule B
- Canonical SMILES: C#Cc1ccccc1N/N=N/c1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL3828347
- Molecule type: Small molecule
- Molecular weight: 263.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.62
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1cccc2c1CN(C[C@]1(O)CCN(C(=O)Cc3c[nH]c4ccccc34)CC13CCCC3)C2=O
- Properties:
- ChEMBL ID: CHEMBL5404332
- Molecular weight: 528.65
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.95
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3ccccc3C2=O)C2(CCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL5400333
- Molecular weight: 452.64
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.85
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity against Lamivudine-resistant virus (HIV-1M184V) in human PBM cells, expressed as EC50
- Assay organism: Homo sapiens
- Assay cell type: PBM
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)n([C@@H]2C=C(F)[C@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL448849
- Molecule type: Small molecule
- Molecular weight: 245.18
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.37
- LogP: -0.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2C=C(F)[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL473072
- Molecule type: Small molecule
- Molecular weight: 227.19
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.37
- LogP: -0.43
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Survival
- Label type: binary
- Binary semantics: activity
- Assay description: Antileukemic activity against mouse P388 cells allografted in mouse assessed as host survival at 18.8 mg/kg administered daily as single dose
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[n+]1cc2cc3c(cc2c2ccccc21)OCO3.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2323165
- Molecule type: Small molecule
- Molecular weight: 273.72
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.34
- LogP: -0.45
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.41

## 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 Survival; comment Active

## Query Molecule B
- Canonical SMILES: [Cl-].c1cc2c3c(c1)c1cc4c(cc1c[n+]3CCC2)OCO4
- Properties:
- ChEMBL ID: CHEMBL3248104
- Molecule type: Small molecule
- Molecular weight: 299.76
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.34
- LogP: -0.04
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease-mediated proteolysis of rabbit muscle lactate dehydrogenase by spectrophotometry
- Assay organism: Human immunodeficiency virus 1
- Assay tissue: Muscle tissue
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCC#CC#C/C=C/CCCCCC/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL478974
- Molecule type: Small molecule
- Molecular weight: 365.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 5.14
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.3

## 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: O=C(O)CCCC#CC#C/C=C/CCCCCC/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL449762
- Molecule type: Small molecule
- Molecular weight: 351.28
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.05
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of CFTR F508 deletion mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP assessed as increase in halide influx measuring HS-YFP quenching measured after acute treatment at 10 uM after 24 hrs in presence of forskolin and CFTR inhibitor-172 by fluorescent method
- Assay organism: Homo sapiens
- Assay cell type: CFBE41o-
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cc1csc(N(CC)C(=O)c2ccc(I)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4746459
- Molecule type: Unknown
- Molecular weight: 444.29
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.5
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## 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: CCOC(=O)Cc1csc(N(CC)C(=O)c2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4764198
- Molecule type: Unknown
- Molecular weight: 352.84
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.5
- LogP: 3.57
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3Cl)cn(C)c(=O)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4548794
- Molecule type: Unknown
- Molecular weight: 514
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.26
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.5; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4449740
- Molecule type: Unknown
- Molecular weight: 486.57
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.22
- LogP: 4.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MEL-24 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-24
- Target name: SK-MEL-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin D
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(NNC(=O)c3ccccc3O)c3ccccc3nc2c1C
- Properties:
- ChEMBL ID: CHEMBL257594
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.25
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: Clc1ccc2sc(SCCCc3ccc(OC4C5CCC(N5)C4OCc4ccc5ccccc5c4)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4448566
- Molecule type: Unknown
- Molecular weight: 587.21
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 43.38
- LogP: 8.29
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.16