Compound Detail
CHEMBL4545026
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CN(C(=O)c1ccccc1)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4545026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWHHAWOXEAPMLQ-OIFRRMEBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
1.93
ALogP
7
HBA
7
HBD
218.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protei... | 31176698 |
| Genome polyprotein | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15... | 31176698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Genome polyprotein | 4 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Prothrombin | 1 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Trypsin | 1 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine