Compound Detail
CHEMBL4641383
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CCCCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4641383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGKBSBGORLFTBZ-JMAPEOGHSA-N |
| Parent Compound | CHEMBL4650924 |
| Active Moiety | CHEMBL4650924 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
5.41
ALogP
4
HBA
5
HBD
129.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.08
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | EC50 | 6.08 | 6.08 | 830.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | EC50 | = | 830.0 | nM | 6.08 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeL... | 32605372 |
| Genome polyprotein | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia... | 32605372 |
| dengue virus type 2 | EC50 | = | 7200.0 | nM | 5.14 | Antiviral activity against DENV2 infected in human HuH7 cells assessed as reduct... | 32605372 |
| Genome polyprotein | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL... | 32605372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Genome polyprotein | 6 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | No relevant target | 4 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | dengue virus type 2 | 2 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | HeLa | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Trypsin | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Prothrombin | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine