Compound Detail
CHEMBL4642885
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CCCCCC(=O)N[C@@H](C(=O)NCc1ccc(CN)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4642885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXONDJBKEKNMHT-LNLSOMNWSA-N |
| Parent Compound | CHEMBL4650960 |
| Active Moiety | CHEMBL4650960 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
6.09
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | IC50 | 5.51 | 5.51 | 3100.0 | 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 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia... | 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 | HeLa | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Trypsin | 1 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine