Compound Detail
CHEMBL3896509
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CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccncc3)Cc3ccsc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3896509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVBXJJUHFFSBLP-LJAQVGFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
6.51
ALogP
5
HBA
1
HBD
62.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 1.9 | nM | 8.72 | Agonist activity at human GPR40 expressed in HEK293 cells measured after 18 to 2... | 27994752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994752 | 10.1021/acsmedchemlett.6b00331 | Free fatty acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine