jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in NOD-SCID mouse xenografted with human KG-1 cells assessed as effect on ALT level at 5 mg/kg, ip qd administered 5 consecutive days per week for 24 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5624830
- Molecular weight: 511.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.47
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## 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: Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5630107
- Molecular weight: 527.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.7
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as cell growth inhibition measured after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4861775
- Molecule type: Unknown
- Molecular weight: 760.3
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 169.83
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.49; units nM; pChEMBL 9.31

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4878946
- Molecule type: Unknown
- Molecular weight: 756.24
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 186.9
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method
- Assay organism: Trypanosoma cruzi
- Target name: Trypanothione reductase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4091464
- Molecule type: Small molecule
- Molecular weight: 336.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.59
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 68000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccccc1)c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL2313314
- Molecule type: Small molecule
- Molecular weight: 246.22
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.38
- LogP: 2.12
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Pch-55Fe(III) from Pseudomonas aeruginosa PAD07 FptA after 1 hr in presence of CCCP
- Assay organism: Pseudomonas aeruginosa
- Target name: Fe(3+)-pyochelin receptor
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)

## Reference Molecule A
- Canonical SMILES: CN1[C@@H]([C@H]2CSC(c3ccccc3O)=N2)SC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3099904
- Molecule type: Small molecule
- Molecular weight: 324.43
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 73.13
- LogP: 1.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: COc1ccc(F)cc1-c1nc(C2SC[C@@H](C(=O)O)N2C)cs1
- Properties:
- ChEMBL ID: CHEMBL3099912
- Molecule type: Small molecule
- Molecular weight: 354.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.66
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Saccharomyces cerevisiae MTCC 170 assessed as growth inhibition at 4 mg/ml after 24 hrs by agar well diffusion method
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL3398553
- Molecule type: Small molecule
- Molecular weight: 481.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.24
- LogP: 6.52
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3398562
- Molecule type: Small molecule
- Molecular weight: 487.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 6.78
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKC G696A mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL4298138
- Preferred name: REPOTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.55
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against R5 tropic HIV-1 clade G isolate BCF-DIOUM infected in human PBMC assessed as inhibition of viral replication after 3 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1673204
- Preferred name: PRADIMICIN S
- Molecule type: Small molecule
- Molecular weight: 950.88
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 21
- TPSA: 384.16
- LogP: -1.42
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1673205
- Preferred name: PRADIMICIN A
- Molecule type: Small molecule
- Molecular weight: 840.79
- Heavy atoms: 60
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 18
- TPSA: 320.56
- LogP: -0.61
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
- Assay organism: Pseudomonas aeruginosa PA14
- Target name: Transcriptional regulator MvfR
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa PA14

## Reference Molecule A
- Canonical SMILES: O=c1c2cc(Cl)ccc2ncn1Cc1csc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4796541
- Molecule type: Unknown
- Molecular weight: 353.83
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 123; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: CCCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
- Properties:
- ChEMBL ID: CHEMBL4799418
- Molecule type: Unknown
- Molecular weight: 361.9
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at mushroom tyrosinase assessed as decrease in absorbance using L-dopa as substrate by oxygen consumption assay
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: OCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL53566
- Preferred name: TYROSOL
- Molecule type: Small molecule
- Molecular weight: 138.17
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 0.93
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## 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: OCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL202132
- Preferred name: PARAHYDROXYBENZYL ALCOHOL
- Molecule type: Small molecule
- Molecular weight: 124.14
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 0.88
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human CCRF-CEM cells at 1 uM after 96 hrs
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1253798
- Molecule type: Small molecule
- Molecular weight: 453.58
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 136.9
- LogP: 2.69
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.27

## 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: CCSCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1253879
- Molecule type: Small molecule
- Molecular weight: 485.65
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 136.9
- LogP: 2.64
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: DNA damaging activity against DNA RS 322YK (RAD 332Y) Saccharomyces cerevisiae
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](CO)N1
- Properties:
- ChEMBL ID: CHEMBL487399
- Molecule type: Small molecule
- Molecular weight: 341.54
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.56
- LogP: 3.73
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.42

## 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(=O)CCCCCCCCCCCC[C@@H]1CC[C@@H](O)[C@@H](C)N1
- Properties:
- ChEMBL ID: CHEMBL487594
- Molecule type: Small molecule
- Molecular weight: 325.54
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 4.76
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss albino mouse assessed as relative spleen weight at 5 to 300 mg/kg, po administered once and observed for 7 days
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(Cc1ccc(OCCN(C)C)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OCCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4873285
- Molecule type: Unknown
- Molecular weight: 667.85
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 6.86
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## 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: COc1ccc2c(c1)c(Cc1ccc(OC(C)CN(C)C)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OC(C)CN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4864617
- Molecule type: Unknown
- Molecular weight: 695.9
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 7.64
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse L929 cells after 5 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L929
- Target name: L929
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1csc(C)n1)[C@@H]1CC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)CCCC[C@H]2O[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4578850
- Molecule type: Unknown
- Molecular weight: 477.67
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.02
- LogP: 4.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.8; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@H]5O[C@]6(O)[C@@]7(O)[C@@H](OC[C@]6(O)O5)O[C@@H]([C@@H]47)[C@]3(C)CC[C@@]2(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4592323
- Molecule type: Unknown
- Molecular weight: 448.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.61
- LogP: 2.43
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction in LPS-induced TNF-alpha production at 100 pM to 100 nM incubated for 2 hrs prior to LPS challenge measured after 8 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: CC(C)NCCCN1CCc2cccc(O)c21.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc(S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4218614
- Molecule type: Small molecule
- Molecular weight: 574.81
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.78
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.39

## 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: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL1370
- Preferred name: BUDESONIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ALK phosphorylation in human KARPAS-299 cells at 0.01 to 1 uM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: KARPAS-299
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1N1CCN(C(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4875202
- Molecule type: Unknown
- Molecular weight: 739.83
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 175.78
- LogP: 4.41
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.17

## 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: CCc1cc2c(cc1N1CCN(CC(=O)NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL5173908
- Molecular weight: 810.96
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 187.81
- LogP: 4.78
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1