Compound Detail
CHEMBL237247
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Basic Information
| ChEMBL ID | CHEMBL237247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEBJSJTWLHQHSH-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.18
ALogP
6
HBA
3
HBD
112.4
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 7.29
EC50 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 6.03 | 6.03 | 930.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 51.0 | nM | 7.29 | Displacement of [3H]niacin from human GPR109A | 17994679 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 930.0 | nM | 6.03 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S b... | 17994679 |
| Cytochrome P450 2C9 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of CYP2C9 in human liver microsomes | 17994679 |
| Cytochrome P450 2C8 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of CYP2C8 in human liver microsomes | 17994679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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