Compound Detail
CHEMBL1086225
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C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C[C@H]1c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL1086225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POYANXILALSKQJ-SUMWQHHRSA-N |
1
Targets
2
Activities
2
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
3.58
ALogP
7
HBA
3
HBD
138.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.38
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.38 | 7.38 | 42.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.16 | uM.hr.Kg/mg | Mus musculus |
| CL | 5.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 300.0 | nM | Mus musculus |
| F | 2.0 | % | Mus musculus |
| T1/2 | 3.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 8.0 | nM | 8.1 | Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells | 20444602 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 42.0 | nM | 7.38 | Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPg... | 20444602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20444602 | 10.1016/j.bmcl.2010.04.001 | Mus musculus | 6 |
| 20444602 | 10.1016/j.bmcl.2010.04.001 | Hydroxycarboxylic acid receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine