Compound Detail
CHEMBL1085402
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Basic Information
| ChEMBL ID | CHEMBL1085402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZGGJKMAPZGDSV-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.09
ALogP
5
HBA
3
HBD
104.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
EC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Adipocyte CHEMBL614658 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6.5 | microM.hr/mg/kg | Mus musculus |
| CL | 3.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4780.0 | nM | Mus musculus |
| F | 52.0 | % | Mus musculus |
| T1/2 | 4.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 26.0 | nM | 7.58 | Displacement of [3H]niacin from GRP109A receptor | 20452209 |
| Adipocyte | IC50 | = | 70.0 | nM | 7.16 | Inhibition of lipolysis in human adipocytes assessed as free glycerol level | 20452209 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 350.0 | nM | 6.46 | Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum | 20452209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Mus musculus | 6 |
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Hydroxycarboxylic acid receptor 2 | 3 |
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Cytochrome P450 2C9 | 1 |
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Cytochrome P450 2C8 | 1 |
| 20452209 | 10.1016/j.bmcl.2010.04.013 | Adipocyte | 1 |
Data from ChEMBL 36 via Core Engine