Compound Detail
CHEMBL468253
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N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL468253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIXFVPTYQCGGDJ-ACRUOGEOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
-1.28
ALogP
7
HBA
9
HBD
247.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.94
Ki 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5419 | Ki | 5.68 | 5.68 | 2073.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 4.94 | 4.94 | 11565.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | Ki | = | 2073.0 | nM | 5.68 | Inhibition of WNV recombinant NS2B-NS3 protease | 18729351 |
| Genome polyprotein | IC50 | = | 11565.0 | nM | 4.94 | 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