Compound Detail
CHEMBL1083743
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NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL1083743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBYNOPHXXILWRU-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
10
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.4
MW (Da)
2.84
ALogP
7
HBA
3
HBD
144.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Hydroxycarboxylic acid receptor 2 CHEMBL3785 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13.0 | uM.hr.Kg/mg | Mus musculus |
| AUC | 13.0 | uM.hr.Kg/mg | Rattus norvegicus |
| CL | 2.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 2.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3800.0 | nM | Mus musculus |
| Cmax | 3800.0 | nM | Rattus norvegicus |
| F | 44.0 | % | Mus musculus |
| F | 44.0 | % | Rattus norvegicus |
| T1/2 | 4.8 | hr | Mus musculus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hydroxycarboxylic acid receptor 2 | IC50 | = | 28.0 | nM | 7.55 | Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells | 20444602 |
| Hydroxycarboxylic acid receptor 2 | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPg... | 20444602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20444602 | 10.1016/j.bmcl.2010.04.001 | Mus musculus | 6 |
| 20444602 | 10.1016/j.bmcl.2010.04.001 | Rattus norvegicus | 6 |
| 20444602 | 10.1016/j.bmcl.2010.04.001 | Hydroxycarboxylic acid receptor 2 | 3 |
Data from ChEMBL 36 via Core Engine