Compound Detail
CHEMBL5416977
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CCc1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)s1
Basic Information
| ChEMBL ID | CHEMBL5416977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFFNWRKSILLVMU-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.5
MW (Da)
4.80
ALogP
7
HBA
2
HBD
101.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2375203 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Macaca fascicularis |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substr... | 37724542 |
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | IC50 | = | 4.8 | nM | 8.32 | Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substr... | 37724542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37724542 | 10.1021/acs.jmedchem.3c01147 | ADMET | 5 |
| 37724542 | 10.1021/acs.jmedchem.3c01147 | Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | 2 |
Data from ChEMBL 36 via Core Engine