Compound Detail
CHEMBL2165105
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CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2165105 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VHTLGWVTBOFRQO-VGWMRTNUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
-2.34
ALogP
10
HBA
8
HBD
234.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 15100.0 | nM | 4.82 | Inhibition of Dengue Virus 2 NS2B-NS3 protease using Benzoyl-Nle-Lys-Arg-Arg-AMC... | 22780881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22780881 | 10.1021/jm300655h | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine