Compound Detail
CHEMBL4863471
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Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4863471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVTWMJZSCKPEHW-QHCPKHFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
5.67
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2375203 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
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 | = | 2.6 | nM | 8.59 | Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-mon... | 34613725 |
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | IC50 | = | 5.1 | nM | 8.29 | Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-ole... | 34613725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34613725 | 10.1021/acs.jmedchem.1c01356 | Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | 2 |
| 34613725 | 10.1021/acs.jmedchem.1c01356 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine