jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL260933
- Preferred name: GS 6201
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 446.43
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.5
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1070; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccc(C)nc4)c3)nc2n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL260878
- Molecule type: Small molecule
- Molecular weight: 379.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.39
- LogP: 1.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(Nc2ccc(OC)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2171855
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 4.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## 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 IC50; relation =; value 34800; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: COc1ccc(I)cc1Nc1ccc(OC)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2171858
- Molecule type: Small molecule
- Molecular weight: 405.24
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 5.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxic activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 72 hrs by 7-AAD dye exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
- Properties:
- ChEMBL ID: CHEMBL2170703
- Molecule type: Small molecule
- Molecular weight: 500.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.25
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.55

## 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: COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL555196
- Preferred name: SILVESTROL
- Molecule type: Small molecule
- Molecular weight: 654.67
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 171.83
- LogP: 1.57
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human THP1 cells after 72 hrs by erythosin B staining method
- 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: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)cc(O)c1)O2
- Properties:
- ChEMBL ID: CHEMBL1094618
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Wnt signalling in human BT-20 cells transfected with Renilla luciferase preincubated for 1 hr followed by wnt3a addition by TopFlash luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: BT-20
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\C[C@H]2CCCN3CCCC[C@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL4859535
- Molecule type: Unknown
- Molecular weight: 582.58
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.45
- LogP: 8.35
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: N=c1cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL346033
- Molecule type: Small molecule
- Molecular weight: 362.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.7
- LogP: 5.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ternary complex formation between VHL and BCR-ABL (unknown origin) expressed in HEK293 cells expressing N-terminal BCR-ABL LgBit fusion protein and N-terminal SmBit-VHL fusion protein incubated for 1 hr by NanoBit technology based luciferase complementation assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: von Hippel-Lindau disease tumor suppressor/BCR-ABL1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4460405
- Molecule type: Unknown
- Molecular weight: 1012.7
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 214.98
- LogP: 7.43
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## 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: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4586984
- Molecule type: Unknown
- Molecular weight: 1060.7
- Heavy atoms: 73
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 242.67
- LogP: 5.14
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

## 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: Antimitotic activity in human MCF7 cells assessed as mitotic arrest after 16 to 20 hrs by ELISA method
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC/C2=C/[C@@H]3[C@@H](C(C)C)CC=C(C)[C@@H]3C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]2(O)O3)OC[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1916171
- Preferred name: DESMETHYLELEUTHEROBIN
- Molecule type: Small molecule
- Molecular weight: 642.75
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 158.8
- LogP: 2.59
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC/C2=C/[C@@H]3[C@@H](C(C)C)CC=C(C)[C@@H]3C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]2(OCCO)O3)OC[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1916174
- Molecule type: Small molecule
- Molecular weight: 686.8
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 168.03
- LogP: 2.61
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine cytochrome b-c1 complex using DBH2 and cytochrome c as substrates by spectrophotometric based assay
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
- Properties:
- ChEMBL ID: CHEMBL230001
- Preferred name: AZOXYSTROBIN
- Molecule type: Small molecule
- Molecular weight: 403.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 103.56
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CN(C)S(=O)(=O)n1cnc(S(=O)(=O)Nc2cc(Cl)c(Oc3c(Cl)cc(Cl)cc3Cl)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4646645
- Molecule type: Unknown
- Molecular weight: 595.7
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 123.49
- LogP: 4.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SARS-CoV-2 3CL protease at 10 uM using Dabcyl-KTSAVLQSGFRKME-Edans as a substrate preincubated for 30 mins followed by substrate addition and measured after for 4 hrs by FRET assay relative to control
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C1C=C(Sc2ccccc2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL269468
- Molecule type: Small molecule
- Molecular weight: 266.32
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## 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: O=C1C=C(Oc2ccccc2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL256155
- Molecule type: Small molecule
- Molecular weight: 250.25
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCS)c1ccn[nH]1
- Properties:
- ChEMBL ID: CHEMBL3759941
- Molecule type: Small molecule
- Molecular weight: 227.33
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 57.78
- LogP: 1.63
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: O=C(NCCCCCCS)c1cc(-c2c[nH]c3ccccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3759322
- Molecule type: Small molecule
- Molecular weight: 342.47
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 73.57
- LogP: 3.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(=O)N2CCC3(CC2)CN([C@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2426676
- Molecule type: Small molecule
- Molecular weight: 468.6
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.56
- LogP: 4.31
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 275.42; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H](C)c2ccc(-c4ncccn4)cc2)C3)nc1
- Properties:
- ChEMBL ID: CHEMBL2426669
- Molecule type: Small molecule
- Molecular weight: 457.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.45
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of RET(M918T)
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
- Properties:
- ChEMBL ID: CHEMBL4518342
- Preferred name: THPP-1-NC
- Molecule type: Unknown
- Molecular weight: 493.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
- Properties:
- ChEMBL ID: CHEMBL4066040
- Preferred name: A-1596584
- Molecule type: Small molecule
- Molecular weight: 539.53
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.48
- LogP: 5.45
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human sEH (1 to 555 residues) using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccn1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5572264
- Molecular weight: 470.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.52; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: O=C(NCC1CCOCC1)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL5569380
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.82
- LogP: 4.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparkinsonian activity in CFW mouse assessed as reversal of reserpine-induced catalepsy at 0.16 mmol/kg, sc measured every 30 mins up to 1.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.NC1CC2CC3CC(C2)C1C3
- Properties:
- ChEMBL ID: CHEMBL3275766
- Molecule type: Small molecule
- Molecular weight: 187.71
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## 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: Cl.Clc1ccc(CNC2CC3CC4CC(C3)C2C4)cc1
- Properties:
- ChEMBL ID: CHEMBL3275768
- Molecule type: Small molecule
- Molecular weight: 312.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0