Compound Detail
CHEMBL3335504
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N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3335504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOZMQQXBEUJFJJ-SFTDATJTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
0.40
ALogP
6
HBA
8
HBD
218.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL3308998 | IC50 | 4.04 | 4.04 | 92200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 92200.0 | nM | 4.04 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimet... | 25221663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221663 | 10.1021/ml500245v | Genome polyprotein | 3 |
| 25221663 | 10.1021/ml500245v | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine