Compound Detail
CHEMBL485184
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Basic Information
| ChEMBL ID | CHEMBL485184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEIQJASFNKOLHW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
3.67
ALogP
5
HBA
3
HBD
108.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
EC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.1 | uM.hr.Kg/mg | Mus musculus |
| CL | 1.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1260.0 | nM | Mus musculus |
| F | 10.0 | % | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 340.0 | nM | 6.47 | Displacement of [3H]niacin from human GPR109A expressed in CHO cells | 19309152 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 2600.0 | nM | 5.58 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS bin... | 19309152 |
| Cytochrome P450 2C9 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate | 19309152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19309152 | 10.1021/jm900151e | Mus musculus | 6 |
| 19309152 | 10.1021/jm900151e | Hydroxycarboxylic acid receptor 2 | 3 |
| 19309152 | 10.1021/jm900151e | Adipocyte | 1 |
| 19309152 | 10.1021/jm900151e | Cytochrome P450 2C8 | 1 |
| 19309152 | 10.1021/jm900151e | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine