Compound Detail
CHEMBL5170076
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N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5170076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVEAIJTXNTWBCP-PXQJOHHUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
779.0
MW (Da)
-5.15
ALogP
14
HBA
14
HBD
372.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | Ki | 5.85 | 5.85 | 1400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | Ki | = | 1400.0 | nM | 5.85 | Inhibition of DENV2 NS2B-NS3 protease | 34601454 |
| Genome polyprotein | Ki | = | 1400.0 | nM | 5.85 | Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant | 34601454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34601454 | 10.1016/j.bmc.2021.116415 | Genome polyprotein | 2 |
Data from ChEMBL 36 via Core Engine