Compound Detail
CHEMBL4173085
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CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL4173085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFZWCIILLPEUIG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
6.11
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 6.76 | 6.76 | 172.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1167 | hr | Mus musculus |
| T1/2 | 0.4167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 172.0 | nM | 6.76 | Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase i... | 29705709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29705709 | 10.1016/j.ejmech.2018.04.023 | ADMET | 4 |
| 29705709 | 10.1016/j.ejmech.2018.04.023 | Free fatty acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine