Compound Detail
CHEMBL3739872
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N=C(N)NCCC[C@H](NC(=O)c1cccs1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(Br)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3739872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTVDITAMNKZRFZ-OHSXHVKISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
729.7
MW (Da)
2.41
ALogP
8
HBA
8
HBD
227.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.15 | 6.985 | 71.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 71.0 | nM | 7.15 | Inhibition of Dengue virus serotype-2 NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-... | 26562070 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | 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