Compound Detail
CHEMBL228244
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Basic Information
| ChEMBL ID | CHEMBL228244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHCUZGSREIUIPD-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
301.3
MW (Da)
2.41
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.22
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 5.22 | 5.06 | 6000.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 6000.0 | nM | 5.22 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S b... | 17994679 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 6000.0 | nM | 5.22 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS bin... | 19309152 |
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Agonist activity at human niacin receptor expressed in CHO cells by GTPgammaS bi... | 18477506 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 12500.0 | nM | 4.9 | Agonist activity at human GPR109A receptor expressed in CHO-K1 cells by [35S]GTP... | 18760600 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 12500.0 | nM | 4.9 | Agonist activity at GPR109a | 21615150 |
| Hepatitis C virus | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of HCV 1b BK NS5B delta21 RNA polymerase expressed in Escherichia col... | 17402724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18760600 | 10.1016/j.bmcl.2008.08.030 | Hydroxycarboxylic acid receptor 2 | 3 |
| 17994679 | 10.1021/jm700942d | Hydroxycarboxylic acid receptor 2 | 2 |
| 17402724 | 10.1021/jm061428x | Hepatitis C virus | 1 |
| 18477506 | 10.1016/j.bmcl.2008.04.071 | Unchecked | 1 |
| 19309152 | 10.1021/jm900151e | Hydroxycarboxylic acid receptor 2 | 1 |
| 21615150 | 10.1021/jm200371q | Hydroxycarboxylic acid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine