Compound Detail
CHEMBL4640021
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N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4640021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUGVJYOOQLTTQP-XLQCLRHOSA-N |
| Parent Compound | CHEMBL4650912 |
| Active Moiety | CHEMBL4650912 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
5.95
ALogP
4
HBA
5
HBD
129.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
EC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL5980 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Genome polyprotein CHEMBL5980 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia... | 32605372 |
| Genome polyprotein | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL... | 32605372 |
| Genome polyprotein | EC50 | = | 20000.0 | nM | 4.7 | Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeL... | 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 |
| 32605372 | 10.1021/acs.jmedchem.0c00413 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine