Compound Detail
CHEMBL4474101
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CN(C(=O)c1ccccc1)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@](C)(C(N)=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4474101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDSSYIKJHWMAML-SBZVUBOMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
0.52
ALogP
6
HBA
7
HBD
209.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protei... | 31176698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Genome polyprotein | 4 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Prothrombin | 1 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine