Compound Detail
CHEMBL5414175
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O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccn(CC3CC3)n2)cc(-c2ccc(OCCCC(F)(F)F)cc2)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5414175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVTSKZMUXCOODK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
620.5
MW (Da)
7.19
ALogP
6
HBA
2
HBD
98.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 CHEMBL3603729 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL2439944 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3167 | hr | Homo sapiens |
| T1/2 | 0.25 | hr | Canis lupus familiaris |
| T1/2 | 0.05 | hr | Rattus norvegicus |
| T1/2 | 0.7667 | hr | Mus musculus |
| T1/2 | 0.08333 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of mouse MGAT2 by LC-MS analysis | 37295614 |
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human MGAT2 by LC-MS analysis | 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 |
Data from ChEMBL 36 via Core Engine