Compound Detail
CHEMBL235256
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL235256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGQQDBCXUBUFTM-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
395.8
MW (Da)
4.98
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
EC50 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 8.4 | 8.09 | 4.0 | 3 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.35 | 7.35 | 45.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.11 | uM.hr.Kg/mg | Mus musculus |
| AUC | 0.11 | microM.hr/mg/kg | Mus musculus |
| CL | 18.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 18.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 960.0 | nM | Mus musculus |
| Cmax | 930.0 | nM | Mus musculus |
| F | 5.0 | % | Mus musculus |
| F | 4.6 | % | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 4.0 | nM | 8.4 | Displacement of [3H]niacin from human GPR109A | 17994679 |
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 4.0 | nM | 8.4 | Displacement of [3H]niacin from GRP109A receptor | 20452209 |
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 34.0 | nM | 7.47 | Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expre... | 25737085 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 45.0 | nM | 7.35 | Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S b... | 17994679 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 45.0 | nM | 7.35 | Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum | 20452209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17994679 | 10.1021/jm700942d | Mus musculus | 6 |
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Mus musculus | 6 |
| 17994679 | 10.1021/jm700942d | Hydroxycarboxylic acid receptor 2 | 3 |
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Hydroxycarboxylic acid receptor 2 | 3 |
| 25737085 | 10.1016/j.bmc.2015.02.018 | Hydroxycarboxylic acid receptor 2 | 3 |
| 17994679 | 10.1021/jm700942d | Cytochrome P450 2C8 | 1 |
| 17994679 | 10.1021/jm700942d | Cytochrome P450 2C9 | 1 |
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Cytochrome P450 2C9 | 1 |
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Cytochrome P450 2C8 | 1 |
| 25737085 | 10.1016/j.bmc.2015.02.018 | Hydroxycarboxylic acid receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine