jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cyclin-dependent kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cc2ccccn2n1
- Properties:
- ChEMBL ID: CHEMBL1976872
- Molecule type: Small molecule
- Molecular weight: 175.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.4
- LogP: 1.29
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 63095.73; units nM; pChEMBL 4.2; comment active

## Query Molecule B
- Canonical SMILES: CC(C)CNC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2006456
- Molecule type: Small molecule
- Molecular weight: 398.94
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.52
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NO
- Properties:
- ChEMBL ID: CHEMBL301786
- Molecule type: Small molecule
- Molecular weight: 434.26
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 129.85
- LogP: 2.6
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1)NO
- Properties:
- ChEMBL ID: CHEMBL56025
- Molecule type: Small molecule
- Molecular weight: 409.38
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 167.15
- LogP: 0.99
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against amyloid beta (1 to 42)-induced loss of adherence in human SH-SY5Y cells at 20 uM incubated for 24 hrs in presence of amyloid beta (1 to 42) by phase-contrast microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ncccc4C#N)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4788262
- Molecule type: Unknown
- Molecular weight: 547.55
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 115.12
- LogP: 4.98
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.33

## 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: N#Cc1cccnc1N1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3ccc(F)c(Cl)c3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4756899
- Molecule type: Unknown
- Molecular weight: 569.95
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 105.89
- LogP: 5.76
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tubulin beta
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cccc(NC(=O)NC(=O)CCl)c1
- Properties:
- ChEMBL ID: CHEMBL1171173
- Molecule type: Small molecule
- Molecular weight: 282.77
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- 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: c1ccc(Oc2cccc(CNc3cc4ccccc4cn3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5195276
- Molecular weight: 326.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 5.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for hypotensive activity against guinea pig vascular tissue (portal vein) strip mildly depolarized with 15 mM KCl
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: O=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)C1=C(O)CCCC1=N2
- Properties:
- ChEMBL ID: CHEMBL93172
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.8
- LogP: 4.14
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL11684
- Preferred name: (-)-CROMAKALIM
- Molecule type: Small molecule
- Molecular weight: 286.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.56
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of full length human wild type KDM5B transfected in HeLa cells assessed as increase in H3K4Me3 level measured after 24 hrs by cell analyser based immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Lysine-specific demethylase 5B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)cccc12
- Properties:
- ChEMBL ID: CHEMBL4461709
- Molecule type: Unknown
- Molecular weight: 425.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.81
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## 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: O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12
- Properties:
- ChEMBL ID: CHEMBL4449500
- Molecule type: Unknown
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.7
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU-145 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5432925
- Molecular weight: 429.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.97
## 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 inhibition of LPS-induced NO production at 0.05 uM incubated for 24 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@]2(O)c3c(ccc4c3O[C@](C)(CCC=C(C)C)C=C4)N(Cc3cccc(Br)c3)C(=O)[C@H]2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5398531
- Molecular weight: 618.57
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.23
- LogP: 7.17
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- 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: COc1ccc([C@]2(O)c3c(ccc4c3O[C@@](C)(CCC=C(C)C)C=C4)N(C)C(=O)[C@H]2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5411445
- Molecular weight: 463.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.23
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as chromatin condensation at antiproliferative IC50 after 24 hrs by hoechst 33258 staining-based fluorescent microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1Oc2c(cc(C(=O)Nc3cccnc3)c3c2C=CC(C)(C)O3)C(=O)C1C
- Properties:
- ChEMBL ID: CHEMBL3940999
- Molecule type: Small molecule
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.52
- LogP: 4.12
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.85

## 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: CC1Oc2c(cc(C(=O)Nc3ccncc3)c3c2C=CC(C)(C)O3)C(=O)C1C
- Properties:
- ChEMBL ID: CHEMBL3921999
- Molecule type: Small molecule
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.52
- LogP: 4.12
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Echinochloa oryzicola at 10 g a.i/a measured after 3 weeks
- Assay organism: Echinochloa oryzicola
- Target name: Echinochloa oryzicola
- Target type: ORGANISM
- Target organism: Echinochloa oryzicola

## Reference Molecule A
- Canonical SMILES: CC(C)=C(c1ccccc1)N(Cc1ccccc1)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL2287801
- Molecule type: Small molecule
- Molecular weight: 313.83
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## 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: C=C(c1ccccc1)N(C(=O)CCl)c1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL2287814
- Molecule type: Small molecule
- Molecular weight: 285.77
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PBMC Cell Assay: PBMCs from healthy subjects are separated from whole blood using a density gradient (Lymphoprep, Axis-Shield Healthcare). Cells are added to a 96 well plate pre-coated with a mixture of CD3/CD28 monoclonal antibodies (0.3 μg/mL eBioscience and 3 μg/mL BD Pharmingen respectively). Compound at the desired concentration is then added to the wells and the plate left for 3 days under normal tissue culture conditions. Supernatants are harvested and IL-2 and IFN gamma release determined by Sandwich ELISA (Duo-set, R&D System). The IC50 is determined from the dose response curve.
- Assay organism: Homo sapiens
- Target name: Interleukin-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C)c4OC)c4ccccc34)ccn2)cc(OCCOCCOCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5945601
- Molecular weight: 738.84
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 158.73
- LogP: 8.53
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.5; units nM; pChEMBL 7.71; comment 527494

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OCCOCCOCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5986978
- Molecular weight: 817.92
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 204.9
- LogP: 7.6
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in mouse plasma after 5 hrs
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCN(/C=C1\C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](OC(=O)CCCCCCC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)CC[C@@H]12)CC=C
- Properties:
- ChEMBL ID: CHEMBL567060
- Molecule type: Small molecule
- Molecular weight: 1579.97
- Heavy atoms: 113
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 24
- TPSA: 330.17
- LogP: 11.56
- Rotatable bonds: 23
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: C=CCN(/C=C1\C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](OC(=O)CCCCCCC(=O)O[C@H]3CC[C@H](C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)CC3)CC[C@@H]12)CC=C
- Properties:
- ChEMBL ID: CHEMBL568141
- Molecule type: Small molecule
- Molecular weight: 1549.94
- Heavy atoms: 111
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 23
- TPSA: 320.94
- LogP: 11.94
- Rotatable bonds: 22
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VMAT2-mediated [3H]dopamine uptake in rat synaptic vesicle membranes
- Assay organism: Rattus norvegicus
- Target name: Synaptic vesicular amine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1[C@@H](CCc2ccc3ccccc3n2)CCC[C@H]1CCc1ccc2ccccc2n1.Cl
- Properties:
- ChEMBL ID: CHEMBL1083433
- Molecule type: Small molecule
- Molecular weight: 446.04
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.02
- LogP: 6.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1085811
- Molecule type: Small molecule
- Molecular weight: 405.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.84
- LogP: 4.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant FXR-LBD (unknown origin) expressed in Escherichia coli BL21 (DE3) gold cells by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4749105
- Molecule type: Unknown
- Molecular weight: 354.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.1
- LogP: 4.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(-c2cc(CCC(=O)O)n[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4756964
- Molecule type: Unknown
- Molecular weight: 272.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of fruit fly DNA polymerase epsilon at 100 uM
- Assay organism: Drosophila melanogaster
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC1=C(C(=O)CC(C)O)C(=O)C(C)(/C=C/C=C/C(C)O)O1
- Properties:
- ChEMBL ID: CHEMBL513800
- Preferred name: PENICILLIOL B
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.04
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## 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=C/C(=O)C1=C(OC)OC(C)(/C=C/C=C/C(C)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL457041
- Preferred name: PENICILLIOL A
- Molecule type: Small molecule
- Molecular weight: 292.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 1.84
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0