jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to fluorescently-labeled HP duplex DNA 2 (unknown origin) containing HIV2 nef gene assessed as formation of stable triplexes at 40 uM by gel mobility shift assay
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=S)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=S)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=S)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=S)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=S)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=S)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=S)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=S)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=S)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=S)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=S)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2313978
- Molecule type: Unknown
- Molecular weight: 4310.44
- Heavy atoms: 276
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 96
- TPSA: 1687.78
- LogP: 7.01
- Rotatable bonds: 74
- Ring count: 35
- Aromatic rings: 22
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## 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: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2313979
- Molecule type: Unknown
- Molecular weight: 4261.69
- Heavy atoms: 284
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 104
- TPSA: 2037.39
- LogP: -16.29
- Rotatable bonds: 74
- Ring count: 35
- Aromatic rings: 22
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasma plasmin using Biophen CS-21(66) as substrate
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL239331
- Molecule type: Small molecule
- Molecular weight: 496.5
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 135.76
- LogP: 4.85
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1184949
- Molecule type: Small molecule
- Molecular weight: 530.52
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 135.76
- LogP: 6.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotection against H2O2-induced cell death in human SK-N-BE(2)-M17 cells assessed as increase in cell viability at 100 uM pretreated for 2 hrs followed by 1 mM H2O2 addition measured after 24 hrs by LDH assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-BE(2)-M17
- Target name: SK-N-BE(2)-M17
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC[C@]12CC[C@@H](CC1)[C@@H](C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)C2
- Properties:
- ChEMBL ID: CHEMBL4210574
- Molecule type: Small molecule
- Molecular weight: 767.02
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 208.92
- LogP: 4.86
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.03

## 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(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL4203981
- Molecule type: Small molecule
- Molecular weight: 696.89
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 208.92
- LogP: 2.91
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.04

## 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: Activation of human PXR expressed in african green monkey CV1 cells transfected with pSG5-hPXRDATG and (ER6)3-tk-CAT reporter
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
- Properties:
- ChEMBL ID: CHEMBL29609
- Preferred name: PLECONARIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.18
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1
- Properties:
- ChEMBL ID: CHEMBL1835918
- Molecule type: Small molecule
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.17
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Target name: Lysophosphatidic acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(F)c(F)c(F)c1Br)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4079588
- Molecule type: Small molecule
- Molecular weight: 548.16
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## 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 Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cc(C(=S)Nc2cc(F)c(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4094366
- Molecule type: Small molecule
- Molecular weight: 485.34
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in Zebrafish embryo incubated for 24 to 48 hrs by acridine orange based fluorescence microscopy
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(-c2ccccc2)csc1-n1c(-c2ccc(C)cc2)cc2nc3ccccc3nc21
- Properties:
- ChEMBL ID: CHEMBL3330165
- Molecule type: Small molecule
- Molecular weight: 489.6
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 7.45
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.24

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1832; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccsc1-n1c(-c2ccccc2)cc2nc3ccccc3nc21
- Properties:
- ChEMBL ID: CHEMBL3330164
- Molecule type: Small molecule
- Molecular weight: 399.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 5.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at 5HT1A receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(NCCCCN3CCN(c4ccccc4OC)CC3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL411949
- Molecule type: Small molecule
- Molecular weight: 420.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 49.86
- LogP: 4.27
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 34400; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCNc2ccc3cc(N)ccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL410515
- Molecule type: Small molecule
- Molecular weight: 405.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 66.65
- LogP: 3.84
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in rat PBMC assessed as inhibition of LPS-induced TNFalpha by ELISA
- Assay organism: Rattus norvegicus
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1ncc2c(-c3cncc(Br)c3)c(C#N)c(C)nc21
- Properties:
- ChEMBL ID: CHEMBL467175
- Molecule type: Small molecule
- Molecular weight: 342.2
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.39
- LogP: 3.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CCn1ncc2c(-c3cncc(C)c3)c(/C=C/C(=O)O)cnc21
- Properties:
- ChEMBL ID: CHEMBL502494
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at protease-activated receptor 2 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of trypsin-induced calcium flux by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Proteinase-activated receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccoc1CNc1nc(Oc2cc(Cl)cc(Cl)c2)nc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL3735493
- Molecule type: Small molecule
- Molecular weight: 418.26
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.18
- LogP: 6.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CCCCCNc1nc(NCc2ccco2)c2cc(F)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL1684609
- Molecule type: Small molecule
- Molecular weight: 328.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.98
- LogP: 4.58
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity in naked Lactuca sativa (lettuce) assessed as residual aldehyde odor after compound application through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC after 2 hr
- Assay organism: Lactuca sativa
- Target name: Lactuca sativa
- Target type: ORGANISM
- Target organism: Lactuca sativa

## Reference Molecule A
- Canonical SMILES: CCC(C)C=O
- Properties:
- ChEMBL ID: CHEMBL2270060
- Preferred name: 2-METHYLBUTANAL
- Molecule type: Small molecule
- Molecular weight: 86.13
- Heavy atoms: 6
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 1.23
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.46

## 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=O
- Properties:
- ChEMBL ID: CHEMBL1404017
- Preferred name: ISOBUTYRALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 72.11
- Heavy atoms: 5
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 0.84
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL384497
- Molecule type: Small molecule
- Molecular weight: 507.07
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.8
- LogP: 4.71
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.59; units nM; pChEMBL 9.23

## Query Molecule B
- Canonical SMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL19019
- Preferred name: NALTREXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Liver
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)CCCCCCCCCCC(=O)OCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4073969
- Molecule type: Small molecule
- Molecular weight: 913.03
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 216.97
- LogP: 8.77
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72900; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL806
- Preferred name: FLUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 276.21
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5724557
- Molecular weight: 564.71
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.97
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.56

## 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; relation =; value 21; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
- Properties:
- ChEMBL ID: CHEMBL5084426
- Molecule type: Unknown
- Molecular weight: 534.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 116.44
- LogP: 4.35
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for the inhibition of RANTES-induced migration of human monocytes; NA: not active
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)N[C@@H](Cc6ccccc6)C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](Cc6ccccc6)C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138122
- Molecule type: Unknown
- Molecular weight: 1062.23
- Heavy atoms: 75
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 173.26
- LogP: 14.21
- Rotatable bonds: 20
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.05

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138374
- Molecule type: Unknown
- Molecular weight: 1026.1
- Heavy atoms: 71
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 247.86
- LogP: 11.45
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0