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Compound Detail

CHEMBL4437334

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O=C1C=C/C(=N/Nc2ccc([N+](=O)[O-])cc2Cl)C=C1C(=O)Nc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437334
Phase Preclinical
Structure Type MOL
InChI Key IRUCTMUVKDPOSM-QRVIBDJDSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

431.2
MW (Da)
4.37
ALogP
6
HBA
2
HBD
113.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12Cl2N4O4
MW 431.24
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.49

Activity Summary

EC50 6 meas. best 6.55
IC50 3 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
 EC50 6.55 6.55 280.0 1
Nonstructural protein 3
CHEMBL4523954
 IC50 6.42 6.42 380.0 1
dengue virus type 2
CHEMBL613966
 EC50 6.09 6.09 810.0 2
Zika virus
CHEMBL4296612
 EC50 6.0 6.0 1000.0 2
West Nile virus
CHEMBL613730
 EC50 5.9 5.9 1270.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.75 5.75 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 280.0 nM 6.55 Antiviral activity against Yellow fever virus 17D V3 Vaccine infected in human A... 31549836
Nonstructural protein 3 IC50 = 380.0 nM 6.42 Inhibition of N-terminal His-tagged Zika virus NS2B (49 to 95 residues) - NS3 (1... 31344613
dengue virus type 2 EC50 = 810.0 nM 6.09 Antiviral activity against Dengue virus 2 New Guinea C infected in human A549 ce... 31549836
dengue virus type 2 EC50 = 810.0 nM 6.09 Antiviral activity against Dengue virus 2 infected in human A549 cells assessed ... 34298282
Zika virus EC50 = 1000.0 nM 6.0 Antiviral activity against Zika virus Puerto Rico/PRVABC59 infected in human A54... 31549836
Zika virus EC50 = 1000.0 nM 6.0 Antiviral activity against Zika virus PRVABC59 infected in human A549 cells asse... 31344613
West Nile virus EC50 = 1270.0 nM 5.9 Antiviral activity against West Nile virus NY003356V2 infected in human A549 cel... 31549836
Genome polyprotein IC50 = 1800.0 nM 5.75 Inhibition of Dengue virus 2 NS2B (48 to 95 residues)-NS3 (1 to 185 residues) ex... 31549836
Genome polyprotein IC50 = 1800.0 nM 5.75 Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli Rosetta2(DE3... 34298282

Literature References

PubMed DOI Target Context # Activities
31549836 10.1021/acs.jmedchem.9b00775 Genome polyprotein 1
31549836 10.1021/acs.jmedchem.9b00775 Zika virus 1
31549836 10.1021/acs.jmedchem.9b00775 Yellow fever virus 1
31549836 10.1021/acs.jmedchem.9b00775 dengue virus type 2 1
31549836 10.1021/acs.jmedchem.9b00775 West Nile virus 1
31549836 10.1021/acs.jmedchem.9b00775 A549 1
31344613 10.1016/j.ejmech.2019.07.007 Zika virus 1
31344613 10.1016/j.ejmech.2019.07.007 Nonstructural protein 3 1
31344613 10.1016/j.ejmech.2019.07.007 Unchecked 1
31344613 10.1016/j.ejmech.2019.07.007 A549 1
34298282 10.1016/j.ejmech.2021.113695 A549 1
34298282 10.1016/j.ejmech.2021.113695 Genome polyprotein 1
34298282 10.1016/j.ejmech.2021.113695 dengue virus type 2 1

Data from ChEMBL 36 via Core Engine