Compound Detail
CHEMBL374772
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)C(N)(N)OS(=O)(=O)O/C=C1/CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1CCc1ccoc1
Basic Information
| ChEMBL ID | CHEMBL374772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNRJWJGZOYSPRS-DEJOVQTRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.8
MW (Da)
5.12
ALogP
8
HBA
2
HBD
121.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| UDP-glucose 4-epimerase CHEMBL5843 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of Trypanosoma brucei GalE by HPAEC assay | 16962325 |
| UDP-glucose 4-epimerase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human GalE by HPAEC assay | 16962325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16962325 | 10.1016/j.bmcl.2006.08.091 | Unchecked | 2 |
| 16962325 | 10.1016/j.bmcl.2006.08.091 | UDP-glucose 4-epimerase | 1 |
| 16962325 | 10.1016/j.bmcl.2006.08.091 | Trypanosoma brucei | 1 |
| 16962325 | 10.1016/j.bmcl.2006.08.091 | CHO-K1 | 1 |
Data from ChEMBL 36 via Core Engine