Compound Detail
CHEMBL1085589
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C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C[C@H]1c1cc(F)cc(F)c1F
Basic Information
| ChEMBL ID | CHEMBL1085589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYHQTMKHFHBCRY-SMDDNHRTSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.4
MW (Da)
3.86
ALogP
7
HBA
3
HBD
138.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.22
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPg... | 20444602 |
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 12.0 | nM | 7.92 | Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells | 20444602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20444602 | 10.1016/j.bmcl.2010.04.001 | Hydroxycarboxylic acid receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine