Compound Detail
CHEMBL3893594
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COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)C[C@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3893594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBBPRPJENPWDPL-LJAQVGFWSA-N |
3
Targets
7
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
7.09
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2375203 | IC50 | 9.24 | 8.69 | 0.6 | 2 |
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630 | IC50 | 9.2 | 8.5975 | 0.6 | 4 |
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL4879456 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.1 | uM | Mus musculus |
| Cmax | 160.0 | nM | Mus musculus |
| F | 15.0 | % | Mus musculus |
| Fu | 0.008 | - | Homo sapiens |
| Fu | 0.024 | - | Rattus norvegicus |
| Fu | 0.014 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34613725 | 10.1021/acs.jmedchem.1c01356 | ADMET | 11 |
| 34613725 | 10.1021/acs.jmedchem.1c01356 | Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | 5 |
| 34613725 | 10.1021/acs.jmedchem.1c01356 | Mus musculus | 5 |
| 34613725 | 10.1021/acs.jmedchem.1c01356 | No relevant target | 3 |
| 34613725 | 10.1021/acs.jmedchem.1c01356 | Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase | 1 |
| 34613725 | 10.1021/acs.jmedchem.1c01356 | Acyl-CoA wax alcohol acyltransferase 2 | 1 |
| 34613725 | 10.1021/acs.jmedchem.1c01356 | Diacylglycerol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine