jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: CAPAN-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1ccnc1-c1cc2ccc(OC)cc2o1.Cl
- Properties:
- ChEMBL ID: CHEMBL4864517
- Molecule type: Unknown
- Molecular weight: 278.74
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.19
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## 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: CCn1ccnc1-c1cc2cc(OC)ccc2o1.Cl
- Properties:
- ChEMBL ID: CHEMBL4857105
- Molecule type: Unknown
- Molecular weight: 278.74
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.19
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluation of inhibitory activity and cisplatin against multidrug resistant P388 cells (P388/ADR) cells
- Assay organism: Mus musculus
- Assay cell type: P388/ADR
- Target name: P388/ADR
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.CSC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL149478
- Molecule type: Small molecule
- Molecular weight: 742.69
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 182.8
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 264; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1.CSC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1795041
- Molecule type: Small molecule
- Molecular weight: 951.88
- Heavy atoms: 65
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 241.98
- LogP: 5.15
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to large unilamellar vesicles liposome model assessed as increase in LUV diameter incubated for 15 mins by light scattering analysis
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL444929
- Preferred name: SQUALAMINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 627.98
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 133.91
- LogP: 5.55
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## 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)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL508583
- Preferred name: TRODUSQUEMINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 685.07
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 145.94
- LogP: 5.53
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of LPS-induced TNF-alpha secretion after 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H](/C=C/c2ccc(O)cc2)c2cc(-c3coc4cc(OC)cc(O)c4c3=O)c(O)cc2O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4528855
- Molecule type: Unknown
- Molecular weight: 568.58
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 138.82
- LogP: 6.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11400; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)O[C@@]1(/C=C/c3ccc(O)cc3)c3ccc(OC)cc3O[C@H]2[C@H]1Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4564387
- Molecule type: Unknown
- Molecular weight: 508.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 6.41
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: Radioisotope assays were performed for the evaluation of the kinase target profiling and all assays were performed in a designated radioactive working area. The kinase targets were RSK1, RSK2, RSK3, RSK4 and MK2. The kinase assays (in duplicate) were performed at 30° C. for 15 minutes in a final volume of 25 μL according to the following assay reaction recipe: Component 1: 5 μL of diluted active kinase target (100 ng per reaction) Component 2: 5 μL of peptide substrate (0.5 μg per reaction) (for RSK1, RSK2, RSK3 and RSK4, RSK S6K substrate was used; for MK2, HSP27tide was used) Component 3: 5 μL of kinase assay buffer Component 4: 5 μL of compound described herein (various concentrations: 0, 0.1, 1, 10, 100 or 1000 nM or 1, 3, 10, 30, 100, 300 nM) Component 5: 5 μL of 33P-ATP (5 μM stock solution, 0.8 μCi; 20 μM final concentration)The assay was initiated by the addition of 33P-ATP and the reaction mixture incubated at 30° C. for 15 minutes. After the incubation period, the assay was terminated by spotting 10 μL of the reaction mixture onto Multiscreen phosphocellulose P81 plate. The Multiscreen phosphocellulose P81 plate was washed 3 times for approximately 15 minutes each in a 1% phosphoric acid solution. The radioactivity on the P81 plate was counted in the presence of scintillation fluid in a Trilux scintillation counter.
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(N)cc5)c4)nc3n21
- Properties:
- ChEMBL ID: CHEMBL5811142
- Molecular weight: 415.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.86
- LogP: 2.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52; comment 947090

## Query Molecule B
- Canonical SMILES: C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)nc3n21
- Properties:
- ChEMBL ID: CHEMBL5786213
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.84
- LogP: 2.84
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Eukaryotic translation initiation factor 3 subunit B
- 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 = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9871.69; units nM; pChEMBL 5.01

## 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: 8.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HCT116 cells by MTT 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: CN(C)CCNC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
- Properties:
- ChEMBL ID: CHEMBL402306
- Molecule type: Small molecule
- Molecular weight: 513.61
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 128.58
- LogP: 3.57
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CN1CC(NC(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
- Properties:
- ChEMBL ID: CHEMBL271848
- Molecule type: Small molecule
- Molecular weight: 511.59
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 128.58
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transportin-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## 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 Kd; relation =; value 669.06; units nM; pChEMBL 6.17

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: Telomerase reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1nn(C)c(C(N)=O)c1NC(=O)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3397659
- Molecule type: Small molecule
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.7
- LogP: 1.75
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3397660
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.7
- LogP: 2.15
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NUAK family SNF1-like kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(S(C)(=O)=O)ncc21
- Properties:
- ChEMBL ID: CHEMBL5199998
- Molecular weight: 373.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.46
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)ncc2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL5079149
- Molecule type: Unknown
- Molecular weight: 546.45
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 142.34
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human Bcl2 by ELISA
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL217354
- Molecule type: Small molecule
- Molecular weight: 573.71
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 123.93
- LogP: 6.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL51483
- Preferred name: GOSSYPOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.56
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 6.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TCA-induced Clostridioides difficile RPRE2 spore germination at 200 uM measured once every minute for 20 mins by microplate reader analysis
- Assay organism: Clostridioides difficile
- Target name: Clostridioides difficile
- Target type: ORGANISM
- Target organism: Clostridioides difficile

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@H]3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4789628
- Molecule type: Unknown
- Molecular weight: 583.81
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 150.92
- LogP: 1.94
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.22

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@H]3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4778769
- Molecule type: Unknown
- Molecular weight: 569.78
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 159.71
- LogP: 1.6
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Voltage-dependent L-type calcium channel, putative
- Target type: SINGLE PROTEIN
- Target organism: Pediculus humanus subsp. corporis

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=S)NC(=O)c1cc(Cl)nn1-c1ncccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2229671
- Molecule type: Small molecule
- Molecular weight: 525.85
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.94
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Cl)cc(C)c1NC(=S)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2229680
- Molecule type: Small molecule
- Molecular weight: 531.35
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.94
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity at 100 uM after 20 mins by spectrophotometry
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
- Properties:
- ChEMBL ID: CHEMBL1131
- Preferred name: ACITRETIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## 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)(C)OC(=O)/C=C1/c2ccccc2-c2c(NC(=O)/C=C/c3ccc4c(c3)OCO4)cccc21
- Properties:
- ChEMBL ID: CHEMBL575715
- Molecule type: Small molecule
- Molecular weight: 467.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 5.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21
- Properties:
- ChEMBL ID: CHEMBL3589012
- Molecule type: Small molecule
- Molecular weight: 349.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 171.1
- LogP: 0.14
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
- Properties:
- ChEMBL ID: CHEMBL2323033
- Molecule type: Small molecule
- Molecular weight: 534.52
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.75