Compound Detail
CHEMBL3335494
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N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3335494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSRMZXDBGTYWNH-FKBYEOEOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
0.00
ALogP
6
HBA
8
HBD
218.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.48
Ki 1 meas. best 4.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL3308998 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Genome polyprotein CHEMBL5419 | Ki | 4.31 | 4.31 | 49000.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimet... | 25221663 |
| Genome polyprotein | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protei... | 31176698 |
| Genome polyprotein | Ki | = | 49000.0 | nM | 4.31 | Inhibition of West Nile virus serotype 2 NS2B-NS3 protease by homogeneous fluori... | 25221663 |
| Genome polyprotein | IC50 | = | 58000.0 | nM | 4.24 | Inhibition of West Nile virus serotype 2 NS2B-NS3 protease by homogeneous fluori... | 25221663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221663 | 10.1021/ml500245v | Genome polyprotein | 5 |
| 31176698 | 10.1016/j.bmcl.2019.05.054 | Genome polyprotein | 4 |
| 25221663 | 10.1021/ml500245v | Prothrombin | 1 |
| 26367391 | 10.1021/acs.jmedchem.5b00612 | Trypsin | 1 |
| 26367391 | 10.1021/acs.jmedchem.5b00612 | ADMET | 1 |
| 26367391 | 10.1021/acs.jmedchem.5b00612 | dengue virus type 2 | 1 |
| 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