jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]flumazenil from GABA-A receptor in bovine brain membranes
- Assay organism: Bos taurus
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ncc[nH]1)C(=O)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL205529
- Molecule type: Small molecule
- Molecular weight: 268.28
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.64
- LogP: 1.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1745; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)o1
- Properties:
- ChEMBL ID: CHEMBL206076
- Molecule type: Small molecule
- Molecular weight: 327.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.24
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cytosolic endo-beta-N-acetylglucosaminidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL381788
- Molecule type: Small molecule
- Molecular weight: 173.21
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -0.75
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CNC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL269329
- Molecule type: Small molecule
- Molecular weight: 159.19
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -1.14
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CBP TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.01% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
- Assay organism: Homo sapiens
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC(=O)Nc2cccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c2N1
- Properties:
- ChEMBL ID: CHEMBL6038374
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.46
- LogP: 4.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 351; units nM; pChEMBL 6.46; comment 690773

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(C#N)cc4n3C)c2N1
- Properties:
- ChEMBL ID: CHEMBL5834086
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.85
- LogP: 3.86
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase TAO3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5845.39; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HGC-27 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HGC-27
- Target name: HGC-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=CCC/C1=C\C=C\c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4763453
- Molecule type: Unknown
- Molecular weight: 228.27
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C=C2\CCC=CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4798017
- Molecule type: Unknown
- Molecular weight: 240.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells at IC50 after 48 hrs by Annexin-V-FITC/propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cc(Br)ccc1O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4280344
- Molecule type: Small molecule
- Molecular weight: 382.05
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.81
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)/C=C/c2cc(Cl)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4276920
- Molecule type: Small molecule
- Molecular weight: 272.73
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.25
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of melanogenesis in human MNT-1 cells incubated for 4 days
- Assay organism: Homo sapiens
- Assay cell type: MNT-1
- Target name: MNT-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5555033
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C[C@H](N)C(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5557086
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.65
- LogP: 2.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SCH-23390 from human cloned dopamine D1 receptor
- Assay organism: Homo sapiens
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(c2cccc(O)c2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL404352
- Molecule type: Small molecule
- Molecular weight: 336.17
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.79
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1810; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL431298
- Molecule type: Small molecule
- Molecular weight: 452
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.67
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for the mouse sigma opioid receptor
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(OCC2CCN(CC3CC3)CC2)cc(OC)c1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL541603
- Molecule type: Small molecule
- Molecular weight: 371.91
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.64
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cl.Clc1ccc(OCC2CCN(CC3CC3)CC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL540322
- Molecule type: Small molecule
- Molecular weight: 350.72
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Mannose-6-phosphate isomerase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL3189217
- Molecule type: Small molecule
- Molecular weight: 319.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.8
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6035.6; units nM; pChEMBL 5.22; comment Active

## Query Molecule B
- Canonical SMILES: C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc(O)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL2007180
- Molecule type: Small molecule
- Molecular weight: 359.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 90.34
- LogP: 2.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell membrane damage in Staphylococcus aureus ATCC 25923 at 5 times MIC incubated for 60 mins by PI staining based FACS analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)[C@@H](N)Cc1cc2ccc3ccc4ccc5ccc1c1c5c4c3c21.Cl
- Properties:
- ChEMBL ID: CHEMBL5598211
- Molecular weight: 698.25
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 163.47
- LogP: 5.31
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.04

## 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: COC(=O)[C@H](CCCc1cc2ccc3ccc4ccc5ccc1c1c5c4c3c21)NC(=O)CNC(=O)[C@@H](N)CCCCN.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5597731
- Molecular weight: 637.61
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 136.54
- LogP: 5.16
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pleurochrysis roscoffensis AC 238 after 48 hrs
- Assay organism: Chrysotila roscoffensis
- Target name: Chrysotila roscoffensis
- Target type: ORGANISM
- Target organism: Chrysotila roscoffensis

## Reference Molecule A
- Canonical SMILES: CC(=O)/C=C1\C[C@@]2(C)CCC[C@]2(C)C2=C1CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL582882
- Molecule type: Small molecule
- Molecular weight: 274.4
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.56
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.66

## 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: COc1cc(C)c2c(c1)C=C[C@@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2
- Properties:
- ChEMBL ID: CHEMBL572862
- Molecule type: Small molecule
- Molecular weight: 438.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 6.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(=O)c2ccc(NC(=O)CN3CCCC3)cc2)C[C@]2(C)[C@@H](OC)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4160944
- Molecule type: Small molecule
- Molecular weight: 546.71
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.1
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10590; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2[C@H](OC(=O)c2ccc(NC(=O)CN3CCN(C)CC3)cc2)C[C@]2(C)[C@@H](OC)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4161357
- Molecule type: Small molecule
- Molecular weight: 575.75
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.34
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human DRAK1 using KKLNRTLSFAEPG as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase 17A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL3605057
- Molecule type: Small molecule
- Molecular weight: 464.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.41
- LogP: 3.65
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## 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(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL5085430
- Molecule type: Unknown
- Molecular weight: 516.44
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.28
- LogP: 4.33
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL552748
- Molecule type: Small molecule
- Molecular weight: 754.96
- Heavy atoms: 53
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 196.99
- LogP: 2
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1080; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL540242
- Molecule type: Small molecule
- Molecular weight: 917.1
- Heavy atoms: 64
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 18
- TPSA: 276.14
- LogP: -0.18
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.05