Compound Detail
CHEMBL3741034
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N=C(N)NCCC[C@H](NC(=O)c1cc2sccc2s1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3741034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQQOCBQJYOVIRT-IALVYGIMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
775.8
MW (Da)
4.17
ALogP
9
HBA
8
HBD
227.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
EC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.8 | 6.455 | 158.0 | 2 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.27 | 5.27 | 5330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 158.0 | nM | 6.8 | Inhibition of Dengue virus serotype-2 NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-... | 26562070 |
| Unchecked | IC50 | = | 785.0 | nM | 6.11 | Inhibition of West Nile virus NS2B-NS3 protease using 2-Abz-Gly-Leu-Lys-Arg-Gly-... | 26562070 |
| dengue virus type 2 | EC50 | = | 5330.0 | nM | 5.27 | 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 | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine