Compound Detail
CHEMBL2385460
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COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL2385460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPLWBHWPOUEOSJ-GSZYCOFVSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
7.66
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.89 | 7.99 | 1.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 4.167 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 69.0 | % | Macaca fascicularis |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Macaca fascicularis |
| T1/2 | 4.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 1.3 | nM | 8.89 | Agonist activity at FFAR1 (unknown origin) | 36518697 |
| Free fatty acid receptor 1 | EC50 | = | 81.0 | nM | 7.09 | Agonist activity at human FFA1 receptor expressed in CHO cell membranes after 4 ... | 24900707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900707 | 10.1021/ml300427u | Free fatty acid receptor 1 | 7 |
| 24900707 | 10.1021/ml300427u | Cynomolgus monkey | 4 |
| 24900707 | 10.1021/ml300427u | Rattus norvegicus | 4 |
| 36518697 | 10.1021/acsmedchemlett.2c00160 | Free fatty acid receptor 1 | 4 |
| 24900707 | 10.1021/ml300427u | Mus musculus | 2 |
| 24900707 | 10.1021/ml300427u | Unchecked | 2 |
| 24900707 | 10.1021/ml300427u | Kappa-type opioid receptor | 1 |
| 24900707 | 10.1021/ml300427u | D(1A) dopamine receptor | 1 |
| 24900707 | 10.1021/ml300427u | Histamine H4 receptor | 1 |
| 24900707 | 10.1021/ml300427u | Gastrin/cholecystokinin type B receptor | 1 |
| 24900707 | 10.1021/ml300427u | Sodium-dependent noradrenaline transporter | 1 |
| 24900707 | 10.1021/ml300427u | Thyrotropin-releasing hormone receptor | 1 |
| 24900707 | 10.1021/ml300427u | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine