Compound Detail
CHEMBL2057614
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Basic Information
| ChEMBL ID | CHEMBL2057614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTKOUBUTPYWYHC-ALEPSDHESA-N |
1
Targets
2
Activities
1
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
178.2
MW (Da)
1.01
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.79 | 7.61 | 16.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | - | - | Macaca mulatta |
| F | 51.0 | % | Mus musculus |
| F | 90.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | - | % | Macaca mulatta |
| T1/2 | 0.3 | hr | Mus musculus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
| Vd | 0.61 | L.kg-1 | Mus musculus |
| Vd | 0.53 | L.kg-1 | Rattus norvegicus |
| Vd | 0.22 | L.kg-1 | Canis lupus familiaris |
| Vd | - | - | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 16.4 | nM | 7.79 | Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in... | 22435740 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 37.0 | nM | 7.43 | Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in... | 22435740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22435740 | 10.1021/jm2010964 | Rattus norvegicus | 9 |
| 22435740 | 10.1021/jm2010964 | Mus musculus | 7 |
| 22435740 | 10.1021/jm2010964 | Canis familiaris | 6 |
| 22435740 | 10.1021/jm2010964 | Rhesus monkey | 6 |
| 22435740 | 10.1021/jm2010964 | Hydroxycarboxylic acid receptor 2 | 4 |
| 22435740 | 10.1021/jm2010964 | Cytochrome P450 3A4 | 2 |
| 22435740 | 10.1021/jm2010964 | Hydroxycarboxylic acid receptor 3 | 2 |
| 22435740 | 10.1021/jm2010964 | Cytochrome P450 2D6 | 1 |
| 22435740 | 10.1021/jm2010964 | Cytochrome P450 2C8 | 1 |
| 22435740 | 10.1021/jm2010964 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine