Compound Detail
CHEMBL128679
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Basic Information
| ChEMBL ID | CHEMBL128679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOPFEFZSAMLEHK-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
112.1
MW (Da)
0.11
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.11
Kd 1 meas.
Ki 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL4731 | Ki | 6.23 | 6.23 | 594.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 6.11 | 6.11 | 776.2 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 4.8 | 4.735 | 16000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | Ki | = | 594.0 | nM | 6.23 | Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in ... | 12930155 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 776.25 | nM | 6.11 | Agonist activity at human GPR109a expressed in human adipocytes assessed as decr... | 17804224 |
| Rattus norvegicus | EC50 | = | 16000.0 | nM | 4.8 | G protein activation was measured by stimulation of [35S]GTP gamma-S binding to ... | 12930155 |
| Rattus norvegicus | EC50 | = | 21500.0 | nM | 4.67 | Potency required for stimulation of [35S]GTP gamma-S binding to rat spleen was d... | 12930155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930155 | 10.1021/jm030888c | Rattus norvegicus | 4 |
| 17804224 | 10.1016/j.bmcl.2007.07.101 | Hydroxycarboxylic acid receptor 2 | 3 |
| 17804224 | 10.1016/j.bmcl.2007.07.101 | Hydroxycarboxylic acid receptor 3 | 2 |
| 22917519 | 10.1016/j.bmcl.2012.07.091 | Lysine-specific demethylase 4C | 2 |
| 219196 | 10.1021/jm00190a005 | Alcohol dehydrogenase | 2 |
| 12930155 | 10.1021/jm030888c | Hydroxycarboxylic acid receptor 2 | 1 |
| 23683589 | 10.1016/j.bmcl.2013.04.062 | D-amino-acid oxidase | 1 |
Data from ChEMBL 36 via Core Engine