Compound Detail
CHEMBL5408210
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Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3C(F)(F)F)[nH]c(=O)c2-c2nnn[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL5408210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APPUAOJWGRPUFE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.4
MW (Da)
5.94
ALogP
5
HBA
2
HBD
96.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 CHEMBL2439944 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL3603729 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Canis lupus familiaris |
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Mus musculus |
| t1/2 | - | - | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human MGAT2 by LC-MS analysis | 37295614 |
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of mouse MGAT2 by LC-MS analysis | 37295614 |
| Cytochrome P450 2C9 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2C9 (unknown origin) | 37295614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37295614 | 10.1016/j.bmcl.2023.129362 | ADMET | 5 |
| 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