Compound Detail
CHEMBL5411014
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5411014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKZRLKCMFUQCSV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
5.35
ALogP
5
HBA
2
HBD
105.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 CHEMBL2439944 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL3603729 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human MGAT2 by LC-MS analysis | 37295614 |
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of mouse MGAT2 by LC-MS analysis | 37295614 |
| Cytochrome P450 2C9 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of CYP2C9 (unknown origin) | 37295614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37295614 | 10.1016/j.bmcl.2023.129362 | 2-acylglycerol O-acyltransferase 2 | 2 |
| 37295614 | 10.1016/j.bmcl.2023.129362 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine