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 AP-1 (unknown origin) expressed in TPA-stimulated mouse NIH3T3 cells by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Transcription factor Jun
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)COc1ccc(C(=O)c2ccc(OCC(C)C)c(CCC(=O)O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL200061
- Molecule type: Small molecule
- Molecular weight: 398.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 5
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(O)noc2c1
- Properties:
- ChEMBL ID: CHEMBL3222137
- Molecule type: Small molecule
- Molecular weight: 517.53
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 139.32
- LogP: 5.39
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 6His-tagged recombinant human NF-kappaB p50 N-terminal domain expressed in Escherichia coli BL21 (DE3) up to 10:1 compound to protein molar ratio after 2 hrs by mass spectrometric analysis
- Assay organism: Homo sapiens
- Target name: Nuclear factor NF-kappa-B p105 subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL415768
- Preferred name: DEOXYANDROGRAPHOLIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 334.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- 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: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O
- Properties:
- ChEMBL ID: CHEMBL2436162
- Molecule type: Small molecule
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AlphaScreen Assay: BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 40 μL for BD1 and 60 μL for BD2. Inhibitors were first serially diluted in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 1.25% (BD1) and 0.83% (BD2). The assays were carried out at room temperature in the assay buffer (50 mM Tris-HCl, pH 7.5, 0.01% Tween-20, 0.01% BSA, 5 mM DTT), containing 50 nM Biotin-labeled tetra-acetylated histone H4 peptide (H4Ac4) and BRD4-BD1 or BRD4-BD2 protein at concentration less than 1 nM. The incubation for 75 min. was followed by the addition of 20 μL of assay buffer supplemented with Streptavidin donor beads (PerkinElmer 6760002) and GSH Acceptor beads (PerkinElmer-AL109C) at final concentration 2-4 μg/mL under reduced light. After plate sealing, the plate was incubated in the dark at room temperature for 75 min. before reading on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting the curve of percent control activity versus the log of the inhibitor concentration using the GraphPad Prism 5 software.
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cccc3c2OC(c2ccccn2)C(=O)N3)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL6052513
- Molecular weight: 372.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.01
- LogP: 3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 843286

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c2c(c1)N(CC(N)=O)C(=O)C(C(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL5754258
- Molecular weight: 424.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 119.65
- LogP: 1.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Fusarium oxysporum Schlecht after 3 to 7 days by microbroth dilution method
- Assay organism: Fusarium oxysporum
- Target name: Fusarium oxysporum
- Target type: ORGANISM
- Target organism: Fusarium oxysporum

## Reference Molecule A
- Canonical SMILES: COC(C)(C)[C@@H](O)Cc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@@]2(O)[C@@]45O[C@@H]4[C@H](O)[C@@H](C(C)(C)O)O[C@H]5CC[C@]2(C)[C@@]31C
- Properties:
- ChEMBL ID: CHEMBL4443252
- Molecule type: Unknown
- Molecular weight: 569.74
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 127.7
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.35

## 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: CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6cccc(C[C@H](O)C(C)(C)Cl)c56)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4532015
- Molecule type: Unknown
- Molecular weight: 574.16
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 118.47
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C(\C#N)n2nnc3cccnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4161042
- Molecule type: Small molecule
- Molecular weight: 277.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.62
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Extended-spectrum beta-lactamase SHV-48
- Target type: SINGLE PROTEIN
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2236666
- Molecule type: Small molecule
- Molecular weight: 510.46
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 174.23
- LogP: -3.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19020; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL1673091
- Preferred name: PENEM-1
- Molecule type: Small molecule
- Molecular weight: 307.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.43
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity against mouse HT-22 cells assessed as cell survival at 20 uM treated for 24 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5170033
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.83

## 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: Cc1ccc(C)c(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c1
- Properties:
- ChEMBL ID: CHEMBL5179457
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug degradation
- Label type: binary
- Binary semantics: activity
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1945327
- Molecule type: Small molecule
- Molecular weight: 353.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 141.68
- LogP: 2.31
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.62

## 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 Drug degradation; comment Active
- type Drug degradation; comment Active

## Query Molecule B
- Canonical SMILES: COc1nc(N)nc(OC)c1N
- Properties:
- ChEMBL ID: CHEMBL2151969
- Molecule type: Small molecule
- Molecular weight: 170.17
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.28
- LogP: -0.34
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CNc2nc(N)c3nc(-c4ccc(C)o4)sc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4165484
- Molecule type: Small molecule
- Molecular weight: 367.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.09
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 144; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: Nc1nc(NCc2ccccn2)nc2sc(-c3ccco3)nc12
- Properties:
- ChEMBL ID: CHEMBL4167813
- Molecule type: Small molecule
- Molecular weight: 324.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.75
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 9.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity against LPS-induced inflammatory pain Sprague-Dawley rat model assessed as increase in paw withdrawal threshold at 100 mg/kg, po measured up to 6 hrs by von Frey assay
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2415106
- Molecule type: Small molecule
- Molecular weight: 369.59
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 7.12
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.24

## 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: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2413161
- Molecule type: Small molecule
- Molecular weight: 367.58
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 6.89
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human Raji cells after 72 hrs by luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1915351
- Molecule type: Small molecule
- Molecular weight: 529.05
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.24
- LogP: 4.63
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.37

## 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: CCCCN(CCCC)CC(O)COc1ccc(F)cc1C(=O)CCc1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1914822
- Molecule type: Small molecule
- Molecular weight: 466.04
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 5.7
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human full length MINK1(1-1332)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Misshapen-like kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(C#N)cc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4558962
- Molecule type: Unknown
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.8
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.81; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)c1ccc(-c2cnc(N(C)C)c(-c3ccc(C#N)cc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4465524
- Molecule type: Unknown
- Molecular weight: 384.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.02
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from human cloned dopamine D2L receptor V2.61F/FV3.28,3.29LM mutant expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL310843
- Molecule type: Small molecule
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.78
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 66; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL561622
- Molecule type: Small molecule
- Molecular weight: 382.94
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.78
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA100 at 1.5 to 1000 ug/well in absence of rat liver S9 fraction by mini-Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: C[C@]1(COc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1
- Properties:
- ChEMBL ID: CHEMBL218974
- Molecule type: Small molecule
- Molecular weight: 359.26
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.65
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## 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=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(F)cc3)nc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4090270
- Molecule type: Small molecule
- Molecular weight: 370.34
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.31
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Casein kinase I isoform alpha-like
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4097778
- Preferred name: TP-030n
- Molecule type: Small molecule
- Molecular weight: 458.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 101.81
- LogP: 1.13
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4088216
- Preferred name: TP-030-1
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.67
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6