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: Cytotoxicity against oysters heart cells at 0.5 ug/ml
- Assay organism: Ostreidae
- Assay cell type: heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
- Properties:
- ChEMBL ID: CHEMBL499031
- Molecule type: Small molecule
- Molecular weight: 931.17
- Heavy atoms: 66
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 231.13
- LogP: 5.59
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
- Properties:
- ChEMBL ID: CHEMBL445509
- Molecule type: Small molecule
- Molecular weight: 767.01
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 7.54
- Rotatable bonds: 29
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)c(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)ccc12
- Properties:
- ChEMBL ID: CHEMBL589775
- Molecule type: Small molecule
- Molecular weight: 460.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.63
- LogP: 5.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.34

## 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 uptake; comment Active

## Query Molecule B
- Canonical SMILES: C[N+](C)(C[18F])CCO.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5283705
- Molecular weight: 156.62
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GSK3beta (1 to 433 residues) expressed in mammalian expression system by Kinomescan method
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4647659
- Molecule type: Unknown
- Molecular weight: 494.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.56
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL4638292
- Molecule type: Unknown
- Molecular weight: 418.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.33
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of STAT3 at Tyr705 in human MDA-MB-468 cells at 5 uM after 8 hrs by Western blot method
- Assay organism: Homo sapiens
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccccc2)nc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL4094697
- Molecule type: Small molecule
- Molecular weight: 423
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 6.38
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## 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: CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
- Properties:
- ChEMBL ID: CHEMBL4090364
- Molecule type: Small molecule
- Molecular weight: 506.91
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.07
- LogP: 7.27
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL5200318
- Molecular weight: 366.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.11
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cnn(C(F)F)c4)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL5170146
- Molecular weight: 416.38
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.25
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL560
- Molecule type: Small molecule
- Molecular weight: 285.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 83.1; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CC1C2Cc3ccc(Cl)cc3C1(C)CCN2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL276078
- Molecule type: Small molecule
- Molecular weight: 325.88
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 5.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
- Assay cell type: CHO
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL323938
- Molecule type: Small molecule
- Molecular weight: 534.03
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 136.99
- LogP: 3.6
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.8; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL333334
- Molecule type: Small molecule
- Molecular weight: 529.57
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 155.45
- LogP: 2.5
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of mitophagy in human HeLa YFP-Parkin cells treated with FCCP/oligomycin assessed as cells with parkin recruited to mitochondria at 60 mins by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc2c(NC3CCCc4ccccc43)ncnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5073524
- Molecule type: Unknown
- Molecular weight: 332.33
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 4.47
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## 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 EC50; relation =; value 1744; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)OC[C@H](N1CCOCC1)[C@H]2Nc1ncnc2[nH]c(C3CC3)cc12
- Properties:
- ChEMBL ID: CHEMBL5412003
- Molecular weight: 391.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.3
- LogP: 3.08
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]di-O-tolyguanidine from sigma2 receptor in rat brain homogenate
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
- Properties:
- ChEMBL ID: CHEMBL585721
- Molecule type: Small molecule
- Molecular weight: 349.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 263; units nM; pChEMBL 6.58
- type Ki; relation =; value 5380; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL60542
- Preferred name: (+)-PENTAZOCINE
- Molecule type: Small molecule
- Molecular weight: 285.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antialgal activity against Chlorella vulgaris
- Assay organism: Chlorella vulgaris
- Target name: Chlorella vulgaris
- Target type: ORGANISM
- Target organism: Chlorella vulgaris

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@@]1(C)NC(=O)c2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL470252
- Molecule type: Small molecule
- Molecular weight: 206.25
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 0.94
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## 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](O)[C@]1(C)NC(=O)c2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL449582
- Molecule type: Small molecule
- Molecular weight: 206.25
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 0.94
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human THP1 cells assessed as growth inhibition after 48 hrs by MTS-PMS assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)c1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1289852
- Molecule type: Small molecule
- Molecular weight: 538.64
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.36
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12160; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1289746
- Molecule type: Small molecule
- Molecular weight: 488.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.36
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat assessed as decrease in body temperature at 10 mg/kg, ip by modified tetrad test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1nc2cc(S(=O)(=O)c3nccs3)ccc2n1CC1CCN(C=O)CC1
- Properties:
- ChEMBL ID: CHEMBL1950933
- Molecule type: Small molecule
- Molecular weight: 446.6
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.16
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccc(F)cc4)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL1950931
- Molecule type: Small molecule
- Molecular weight: 471.6
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 72.27
- LogP: 4.56
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2cccc3c2CCC3)ccc1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5430265
- Molecular weight: 310.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: O=C(O)CCc1ccc(COc2cccc3c2CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5415478
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse xenografted with human HCT-116 cells assessed as body weight loss at 200 mg/kg, po administered twice daily for 28 days and measured every 3 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL3639788
- Preferred name: TELAGLENASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 571.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 131.88
- LogP: 4.55
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## 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=C1Cc2cccc(c2)OCC/C=C/CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
- Properties:
- ChEMBL ID: CHEMBL4849357
- Molecule type: Unknown
- Molecular weight: 598.73
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 128.22
- LogP: 5.36
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK1 by TR-FRET assay
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)NCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL509847
- Molecule type: Small molecule
- Molecular weight: 790.92
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 275.47
- LogP: 0.14
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 295; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: O=C(O)CCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL483288
- Molecule type: Small molecule
- Molecular weight: 323.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.08
- LogP: 2.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.85