Compound Detail
CHEMBL506092
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N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL506092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZRQOVSWQHBFTO-KCHLEUMXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.8
MW (Da)
1.07
ALogP
7
HBA
8
HBD
218.3
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5419 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 7.5 | 7.375 | 32.0 | 2 |
| Genome polyprotein CHEMBL5980 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | Ki | = | 6.0 | nM | 8.22 | Inhibition of WNV recombinant NS2B-NS3 protease | 18729351 |
| Genome polyprotein | IC50 | = | 32.0 | nM | 7.5 | Inhibition of WNV recombinant NS2B-NS3 protease | 18729351 |
| Genome polyprotein | IC50 | = | 56.0 | nM | 7.25 | Inhibition of West Nile virus protease | 31351847 |
| Genome polyprotein | IC50 | = | 12200.0 | nM | 4.91 | Inhibition of Dengue virus serotype 2 NS2B(40 residues)-NS3 (185 residues) prote... | 31351847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18729351 | 10.1021/jm800503y | Genome polyprotein | 3 |
| 31351847 | 10.1016/j.bmc.2019.07.038 | Genome polyprotein | 2 |
Data from ChEMBL 36 via Core Engine