Compound Detail
CHEMBL318452
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
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL318452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIDXIPGDCIYKEC-CGTJXYLNSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
-0.02
ALogP
5
HBA
4
HBD
160.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL2051 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| Neuraminidase CHEMBL3377 | IC50 | 6.1 | 6.09 | 800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of influenza A virus sialidase activity | 9526555 |
| Neuraminidase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of influenza A sialidase (neuraminidase) | - |
| Neuraminidase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of influenza B sialidase (neuraminidase) | - |
| Neuraminidase | IC50 | = | 840.0 | nM | 6.08 | Inhibition of influenza B virus sialidase activity | 9526555 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526555 | 10.1021/jm970374b | Neuraminidase | 4 |
| - | 10.1016/S0960-894X(96)00542-2 | Neuraminidase | 2 |
Data from ChEMBL 36 via Core Engine