Compound Detail
CHEMBL459944
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N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL459944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAYITTHZMWOCNB-ACRUOGEOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
-0.99
ALogP
7
HBA
8
HBD
218.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.14
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5419 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | Ki | = | 13.0 | nM | 7.89 | Inhibition of WNV recombinant NS2B-NS3 protease | 18729351 |
| Genome polyprotein | IC50 | = | 73.0 | nM | 7.14 | 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