Compound Detail
CHEMBL5423898
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Cc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5423898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RETJOMUJBNJYKU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
5.88
ALogP
4
HBA
2
HBD
87.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-acylglycerol O-acyltransferase 2 CHEMBL2439944 | IC50 | 6.63 | 6.63 | 232.0 | 1 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL3603729 | IC50 | 6.2 | 6.2 | 632.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | 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 | = | 232.0 | nM | 6.63 | Inhibition of human MGAT2 by LC-MS analysis | 37295614 |
| 2-acylglycerol O-acyltransferase 2 | IC50 | = | 632.0 | nM | 6.2 | Inhibition of mouse MGAT2 by LC-MS analysis | 37295614 |
| Cytochrome P450 2C9 | IC50 | = | 9300.0 | nM | 5.03 | 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