jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus ATCC 35556 SecA2 expressed in Escherichia coli BL21-gammaDE3 assessed as reduction in intrinsic ATPase activity incubated for 3 hrs measured by malachite green colorimetric method
- Assay organism: Staphylococcus aureus
- Target name: Protein translocase subunit SecA 2
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus (strain NCTC 8325)

## Reference Molecule A
- Canonical SMILES: O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2359093
- Preferred name: ROSE BENGAL SODIUM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 1017.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.4
- LogP: 1.04
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL3735815
- Molecule type: Small molecule
- Molecular weight: 298.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 5.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of baker's yeast alpha-glucosidase using PNPG as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader analysis
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(O)cc1/C=N/NC(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5202290
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.6
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1cc2nc(-c3ccc(C(=O)N/N=C/c4ccc(O)c(O)c4)cc3)[nH]c2cc1C
- Properties:
- ChEMBL ID: CHEMBL3617484
- Molecule type: Small molecule
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.6
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human U87MG cells at 100 nM after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
- Properties:
- ChEMBL ID: CHEMBL3347643
- Molecule type: Small molecule
- Molecular weight: 428.87
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.43
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL429876
- Preferred name: CILENGITIDE
- Molecule type: Protein
- Max clinical phase: 3
- Molecular weight: 588.67
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 235.91
- LogP: -1.97
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Acetyl-CoA carboxylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc2cccnc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL4242985
- Molecule type: Small molecule
- Molecular weight: 453.46
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.51
- LogP: 4.91
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4923; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2cc[nH]c2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL4242430
- Molecule type: Small molecule
- Molecular weight: 441.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 56.41
- LogP: 4.85
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Measles virus Alaska infected in African green monkey Vero/hSLAM cells measured after 96 hrs by crystal violet staining method
- Assay organism: Measles morbillivirus
- Assay cell type: Vero
- Target name: Measles morbillivirus
- Target type: ORGANISM
- Target organism: Measles morbillivirus

## Reference Molecule A
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)C2CCCC[C@H]2CCN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5181125
- Molecular weight: 528.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.53
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5187997
- Molecular weight: 415.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.06
- LogP: 3.8
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2372365
- Molecule type: Protein
- Molecular weight: 1082.32
- Heavy atoms: 76
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 363.53
- LogP: -0.34
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ncc[nH]2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL405791
- Molecule type: Protein
- Molecular weight: 1146.37
- Heavy atoms: 81
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 401.91
- LogP: -0.65
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 3 days by microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(C(Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)C(OC)c2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4743922
- Molecule type: Unknown
- Molecular weight: 514.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.61
- LogP: 6.5
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of matriptase expressing DLD1 cells invasion by Matrigel assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL210771
- Molecule type: Small molecule
- Molecular weight: 549.7
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 178.25
- LogP: 2.13
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=N)N)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL211209
- Molecule type: Small molecule
- Molecular weight: 539.71
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 169.46
- LogP: 1.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against intact rat PMNL, LTB4 5-lipoxygenase was evaluated
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CCN(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL7660
- Preferred name: PHENIDONE
- Molecule type: Small molecule
- Molecular weight: 162.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 0.93
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## 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 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: O=C1CCCN(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL30110
- Molecule type: Small molecule
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 1.32
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of almond beta-glucosidase at 100 uM
- Assay organism: Prunus dulcis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL2164230
- Molecule type: Small molecule
- Molecular weight: 355.9
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 102.18
- LogP: 0.59
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.37

## 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: CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
- Properties:
- ChEMBL ID: CHEMBL2164233
- Molecule type: Small molecule
- Molecular weight: 468.12
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: 3.4
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C1CC1
- Properties:
- ChEMBL ID: CHEMBL4073898
- Molecule type: Small molecule
- Molecular weight: 330.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 3.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.94

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15595.53; units nM; pChEMBL 4.81
- type EC50; relation =; value 15600; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(C(F)(F)F)c([C@@H]3C[C@H]3CO)n12
- Properties:
- ChEMBL ID: CHEMBL3799437
- Molecule type: Small molecule
- Molecular weight: 472.8
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.42
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells after 72 hrs by luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL3357176
- Molecule type: Small molecule
- Molecular weight: 427.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 4.03
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4450; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: COc1cc(O)c(C(=O)OCc2ccc(Br)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3357192
- Molecule type: Small molecule
- Molecular weight: 472.29
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.14
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligand binding domain (LBD) in the presence of radiolabeled LXR ligand [3H]TO901317. The amount of the LXR-LBD that complexed with [3H]T0901317 was measured by scintillation proximity assay (SPA) employing non-specific binding of LXR-LBD to poly-lysine coated Yttrium silicate beads. Partially purified LXR alpha or beta LBD protein (15-45 nM) was incubated at rt for 30 min with 15 nM [3H]T0901317 (25-40 Ci/mmol) and different concentrations of test compounds in 80 uL of phosphate buffered saline (PBS) buffer containing 2.5% DMSO, 1% glycerol, 2 mM EDTA, 2 mM CHAPS and 5 mM DTT in 96-well plates. Poly-lysine SPA beads (50 ug) were added to each well and the total volume was adjusted to 120 uL. The plates were shaken on an orbital shaker for 20 min and then allowed to settle for 10 more minutes at room temperature.
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL3673706
- Molecule type: Small molecule
- Molecular weight: 469.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.21
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.63

## 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; units nM; pChEMBL 7.08; comment 312025

## Query Molecule B
- Canonical SMILES: CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3673700
- Molecule type: Small molecule
- Molecular weight: 481.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 98.05
- LogP: 3.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against human SCC-9 cells assessed as inhibition of LPS-induced PGE2 production at 10 ug/ml preincubated for 30 mins followed by stimulation with LPS and measured after 12 hrs by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: SCC-9
- Target name: SCC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4
- Properties:
- ChEMBL ID: CHEMBL239047
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.73
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## 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=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL204860
- Preferred name: MATRINE
- Molecule type: Small molecule
- Molecular weight: 248.37
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 1.87
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1