Compound Detail
CHEMBL3739493
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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(C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3739493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXGSWSJTOZWRKC-OHSXHVKISA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
718.8
MW (Da)
2.66
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 3 meas. best 7.55
Ki 2 meas. best 7.72
EC50 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.72 | 7.375 | 19.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.55 | 6.76 | 28.0 | 3 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.15 | 5.15 | 7060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 19.0 | nM | 7.72 | Inhibition of Dengue virus serotype-2 NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-... | 26562070 |
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of Dengue virus serotype-2 NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-... | 26562070 |
| Unchecked | Ki | = | 93.0 | nM | 7.03 | Inhibition of West Nile virus NS2B-NS3 protease using 2-Abz-Gly-Leu-Lys-Arg-Gly-... | 26562070 |
| Unchecked | IC50 | = | 117.0 | nM | 6.93 | Inhibition of West Nile virus NS2B-NS3 protease using 2-Abz-Gly-Leu-Lys-Arg-Gly-... | 26562070 |
| Unchecked | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of 6-His tagged-G4SG4 fused ZIKV NS2B (49 to 95 residues) R95A mutant... | 35123179 |
| dengue virus type 2 | EC50 | = | 7060.0 | nM | 5.15 | Antiviral activity against Dengue virus serotype-2 infected in African green mon... | 26562070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Unchecked | 5 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Prothrombin | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | Trypsin | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | dengue virus type 2 | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | ADMET | 1 |
| 26562070 | 10.1021/acs.jmedchem.5b01441 | No relevant target | 1 |
| 35123179 | 10.1016/j.bmc.2022.116631 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine