Compound Detail
CHEMBL482980
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Basic Information
| ChEMBL ID | CHEMBL482980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJMNOEYZTHLZFG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.22
ALogP
5
HBA
3
HBD
112.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 380.0 | nM | 6.42 | Displacement of [3H]niacin from human GPR109A expressed in CHO cells | 19309152 |
| Cytochrome P450 2C9 | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate | 19309152 |
| Cytochrome P450 2C8 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP2C8 in human liver microsomes using montelukast substrate | 19309152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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