Compound Detail
CHEMBL235952
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Basic Information
| ChEMBL ID | CHEMBL235952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBUJQGWODKTTNM-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
3.72
ALogP
4
HBA
3
HBD
99.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
EC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.07 | 7.07 | 86.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15.0 | uM.hr.Kg/mg | Mus musculus |
| CL | 0.38 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5000.0 | nM | Mus musculus |
| F | 57.0 | % | Mus musculus |
| T1/2 | 5.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 9.0 | nM | 8.05 | Displacement of [3H]niacin from human GPR109A | 17994679 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 86.0 | nM | 7.07 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S b... | 17994679 |
| Cytochrome P450 2C9 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP2C9 in human liver microsomes | 17994679 |
| Cytochrome P450 2C8 | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of CYP2C8 in human liver microsomes | 17994679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17994679 | 10.1021/jm700942d | Mus musculus | 6 |
| 17994679 | 10.1021/jm700942d | Hydroxycarboxylic acid receptor 2 | 3 |
| 17994679 | 10.1021/jm700942d | Cytochrome P450 2C8 | 1 |
| 17994679 | 10.1021/jm700942d | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine