Compound Detail
CHEMBL3335518
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N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3335518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKSLCVVMNIDWME-IZSHNOSSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
733.9
MW (Da)
1.98
ALogP
9
HBA
8
HBD
255.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL3308998 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 600.0 | nM | 6.22 | 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 | 4 |
| 25221663 | 10.1021/ml500245v | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine