Compound Detail
CHEMBL468049
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N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL468049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSXCIEIRBMLHBG-ACRUOGEOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
-1.46
ALogP
7
HBA
10
HBD
254.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.49
Ki 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5419 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 6.49 | 6.49 | 325.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | Ki | = | 58.0 | nM | 7.24 | Inhibition of WNV recombinant NS2B-NS3 protease | 18729351 |
| Genome polyprotein | IC50 | = | 325.0 | nM | 6.49 | Inhibition of WNV recombinant NS2B-NS3 protease | 18729351 |
| Unchecked | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of DENV2 recombinant NS2B-(G4-S-G4)-NS3 protease using Bz-nKRR-AMC as... | 27092412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18729351 | 10.1021/jm800503y | Genome polyprotein | 2 |
| 27092412 | 10.1016/j.ejmech.2016.04.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine