Compound Detail
CHEMBL147283
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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 | CHEMBL147283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPXLGLWNXHFMTE-CGTJXYLNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
-0.79
ALogP
6
HBA
5
HBD
163.5
PSA (Ų)
0.19
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Ki 1 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL2051 | Ki | 9.19 | 9.19 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | Ki | = | 0.65 | nM | 9.19 | Neuraminidase binding affinity in Influenza A | 10602699 |
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Inhibitory concentration against neuraminidase. | 10602699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10602699 | 10.1021/jm990105g | Unchecked | 1 |
| 10602699 | 10.1021/jm990105g | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine