Compound Detail
CHEMBL235741
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Basic Information
| ChEMBL ID | CHEMBL235741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAYOKBAXZPGNTO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
4.62
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
EC50 2 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 7.03 | 6.785 | 94.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.03 | 6.63 | 94.0 | 2 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 6.23 | 6.23 | 590.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.4 | microM/hr/mg | Mus musculus |
| CL | 4.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4100.0 | nM | Mus musculus |
| F | 13.0 | % | Mus musculus |
| T1/2 | 1.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 94.0 | nM | 7.03 | Displacement of [3H]niacin from human GPR109A | 17994679 |
| Unchecked | IC50 | = | 94.0 | nM | 7.03 | Displacement of [3H]Niacin from human niacin receptor expressed in CHO cells | 18477506 |
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 290.0 | nM | 6.54 | Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expre... | 25737085 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 590.0 | nM | 6.23 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S b... | 17994679 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 590.0 | nM | 6.23 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS bin... | 19309152 |
| Unchecked | IC50 | = | 590.0 | nM | 6.23 | Agonist activity at human niacin receptor expressed in CHO cells by GTPgammaS bi... | 18477506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18477506 | 10.1016/j.bmcl.2008.04.071 | Mus musculus | 6 |
| 25737085 | 10.1016/j.bmc.2015.02.018 | Hydroxycarboxylic acid receptor 2 | 3 |
| 17994679 | 10.1021/jm700942d | Hydroxycarboxylic acid receptor 2 | 2 |
| 18477506 | 10.1016/j.bmcl.2008.04.071 | Unchecked | 2 |
| 19309152 | 10.1021/jm900151e | Hydroxycarboxylic acid receptor 2 | 1 |
| 25737085 | 10.1016/j.bmc.2015.02.018 | Hydroxycarboxylic acid receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine