Compound Detail
CHEMBL482768
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Basic Information
| ChEMBL ID | CHEMBL482768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCUNTWOSLIUDRR-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
2.95
ALogP
5
HBA
3
HBD
104.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
EC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.19 | 7.19 | 64.0 | 1 |
| Adipocyte CHEMBL614658 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL4731 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.66 | uM.hr.Kg/mg | Mus musculus |
| CL | 12.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 350.0 | nM | Mus musculus |
| F | 17.0 | % | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 13.0 | nM | 7.89 | Displacement of [3H]niacin from human GPR109A expressed in CHO cells | 19309152 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 64.0 | nM | 7.19 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS bin... | 19309152 |
| Adipocyte | IC50 | = | 110.0 | nM | 6.96 | Inhibition of lipolysis in IBMX-stimulated human adipocytes assessed as glycerol... | 19309152 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 2700.0 | nM | 5.57 | Agonist activity at rat GPR109A expressed by [35S]GTPgammaS binding assay | 19309152 |
| Cytochrome P450 2C8 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2C8 in human liver microsomes using montelukast substrate | 19309152 |
| Cytochrome P450 2C9 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate | 19309152 |
| Rattus norvegicus | IC50 | = | 60000.0 | nM | 4.22 | Reduction in free fatty acid level in 18 hrs fasted po dosed Sprague-Dawley rat | 19309152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19309152 | 10.1021/jm900151e | Mus musculus | 6 |
| 19309152 | 10.1021/jm900151e | Rattus norvegicus | 5 |
| 19309152 | 10.1021/jm900151e | Hydroxycarboxylic acid receptor 2 | 4 |
| 19309152 | 10.1021/jm900151e | Adipocyte | 1 |
| 19309152 | 10.1021/jm900151e | Cytochrome P450 2C8 | 1 |
| 19309152 | 10.1021/jm900151e | Cytochrome P450 2C9 | 1 |
| 19309152 | 10.1021/jm900151e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine