Compound Detail
CHEMBL1085711
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Basic Information
| ChEMBL ID | CHEMBL1085711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBPMQBZODXGVDD-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
4.33
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
EC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 7.8 | 7.46 | 16.0 | 2 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4.0 | uM.hr.Kg/mg | Mus musculus |
| AUC | 2.0 | uM.hr.Kg/mg | Mus musculus |
| CL | 8.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4000.0 | nM | Mus musculus |
| F | 35.0 | % | Mus musculus |
| F | 35.0 | % | Mus musculus |
| T1/2 | 2.4 | hr | Mus musculus |
| T1/2 | 2.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 16.0 | nM | 7.8 | Displacement of [3H]nicotinic acid from human GPR109A receptor | 21185185 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 60.0 | nM | 7.22 | Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells... | 21185185 |
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 75.0 | nM | 7.12 | Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expre... | 25737085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20444602 | 10.1016/j.bmcl.2010.04.001 | Mus musculus | 6 |
| 21185185 | 10.1016/j.bmcl.2010.11.116 | Mus musculus | 4 |
| 21185185 | 10.1016/j.bmcl.2010.11.116 | Hydroxycarboxylic acid receptor 2 | 3 |
| 25737085 | 10.1016/j.bmc.2015.02.018 | Hydroxycarboxylic acid receptor 2 | 3 |
| 25737085 | 10.1016/j.bmc.2015.02.018 | Hydroxycarboxylic acid receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine