Compound Detail
CHEMBL3954459
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Cc1ccc(C2=C(NC(=O)c3cc(Br)no3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL3954459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITICLGIEMYOFMG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
646.4
MW (Da)
6.59
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630 | IC50 | 8.7 | 8.16 | 2.0 | 2 |
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 | = | 2.0 | nM | 8.7 | MGAT LCMS Assay: The MGAT enzyme reactions were performed in CORNING Falcon 96-w... | - |
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | IC50 | = | 24.0 | nM | 7.62 | MGAT SPA Assay: MGAT2 enzyme was assayed using membranes isolated from Sf9 cells... | - |
Data from ChEMBL 36 via Core Engine