Compound Detail
CHEMBL468885
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
NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL468885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPTUZPVDXLUVJU-WIRXVTQYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
1.86
ALogP
6
HBA
6
HBD
172.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.59
Ki 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5419 | Ki | 5.34 | 5.34 | 4604.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 4.59 | 4.59 | 25684.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | Ki | = | 4604.0 | nM | 5.34 | Inhibition of WNV recombinant NS2B-NS3 protease | 18729351 |
| Genome polyprotein | IC50 | = | 25684.0 | nM | 4.59 | Inhibition of WNV recombinant NS2B-NS3 protease | 18729351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18729351 | 10.1021/jm800503y | Genome polyprotein | 2 |
Data from ChEMBL 36 via Core Engine