Compound Detail
CHEMBL1671877
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Basic Information
| ChEMBL ID | CHEMBL1671877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFLJUOUAVYDDBB-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
2.55
ALogP
4
HBA
1
HBD
76.0
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.7 | 8.19 | 2.0 | 2 |
| Hydroxycarboxylic acid receptor 2 CHEMBL4731 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL4420 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.23 | 7.23 | 59.0 | 1 |
| Hydroxycarboxylic acid receptor 3 CHEMBL4421 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 70200.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 34.1 | ug ml-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2.0 | nM | 8.7 | Agonist activity at cynomolgus monkey GPR109a | 24900295 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 3.0 | nM | 8.52 | Agonist activity at rat GPR109a | 24900295 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 4.0 | nM | 8.4 | Agonist activity at mouse GPR109a | 24900295 |
| Unchecked | EC50 | = | 21.0 | nM | 7.68 | Agonist activity at dog GPR109a | 24900295 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 59.0 | nM | 7.23 | Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as... | 24900295 |
| Hydroxycarboxylic acid receptor 3 | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at human GPR109b | 24900295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900295 | 10.1021/ml100251u | Rattus norvegicus | 10 |
| 24900295 | 10.1021/ml100251u | Canis familiaris | 5 |
| 24900295 | 10.1021/ml100251u | Hydroxycarboxylic acid receptor 2 | 3 |
| 24900295 | 10.1021/ml100251u | Hydroxycarboxylic acid receptor 3 | 2 |
| 24900295 | 10.1021/ml100251u | Unchecked | 2 |
| 24900295 | 10.1021/ml100251u | Cytochrome P450 3A4 | 1 |
| 24900295 | 10.1021/ml100251u | Cytochrome P450 2D6 | 1 |
| 24900295 | 10.1021/ml100251u | Cytochrome P450 2C9 | 1 |
| 24900295 | 10.1021/ml100251u | Cytochrome P450 1A2 | 1 |
| 24900295 | 10.1021/ml100251u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900295 | 10.1021/ml100251u | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine