Compound Detail
CHEMBL3741832
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COc1cccc(COc2ccc([C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c3nccs3)C(N)=O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3741832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRVYGSNRSYLLEW-KKUQBAQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
681.8
MW (Da)
1.05
ALogP
10
HBA
8
HBD
249.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.33 | 6.945 | 47.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 47.0 | nM | 7.33 | Inhibition of Dengue virus serotype-2 NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-... | 26562070 |
| Unchecked | IC50 | = | 273.0 | nM | 6.56 | Inhibition of West Nile virus NS2B-NS3 protease using 2-Abz-Gly-Leu-Lys-Arg-Gly-... | 26562070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Unchecked | 3 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Prothrombin | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine