Compound Detail
CHEMBL4069007
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O=C(/C=C/c1ccc(C(F)(F)F)cc1)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4069007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQJCECMJDJDFLF-ANRDLHARSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
360.3
MW (Da)
-0.11
ALogP
5
HBA
5
HBD
101.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-galactosidase A CHEMBL2524 | IC50 | 5.96 | 5.63 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-galactosidase A | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-g... | 27744182 |
| Alpha-galactosidase A | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-g... | 27744182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27744182 | 10.1016/j.ejmech.2016.10.004 | Alpha-galactosidase A | 6 |
| 27744182 | 10.1016/j.ejmech.2016.10.004 | Lymphocyte | 1 |
Data from ChEMBL 36 via Core Engine