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Compound Detail

CHEMBL343131

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N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343131
Phase Preclinical
Structure Type MOL
InChI Key QAYKDRUKUZJJSO-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.1
MW (Da)
4.57
ALogP
4
HBA
0
HBD
76.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H6Cl2N2O3
MW 309.11
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.79

Activity Summary

IC50 4 meas. best 6.1
EC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B1
CHEMBL612677
 IC50 6.1 6.1 800.0 1
Coxsackievirus B3
CHEMBL613554
 IC50 5.57 5.38 2700.0 2
Coxsackievirus
CHEMBL613750
 EC50 5.23 5.23 5840.0 1
Poliovirus 1
CHEMBL613556
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B1 IC50 = 800.0 nM 6.1 Antiviral activity against Coxsackievirus B1 Connecticut 5 infected in human Hep... 28870395
Coxsackievirus B3 IC50 = 2700.0 nM 5.57 Antiviral activity against Coxsackievirus B3 Nancy infected in human Hep2 cells ... 28870395
Coxsackievirus EC50 = 5840.0 nM 5.23 Effective concentration required to inhibit Coxsackie B3 virus induced cytopathi... 15658858
Coxsackievirus B3 IC50 = 6500.0 nM 5.19 Antiviral activity against Coxsackievirus B3 assessed as reduction of virus-indu... 18710805
Poliovirus 1 IC50 = 6800.0 nM 5.17 Antiviral activity against Poliovirus 1 LSc-2ab infected in human Hep2 cells ass... 28870395

Literature References

PubMed DOI Target Context # Activities
3005578 10.1021/jm00153a020 Enterovirus 29
3005578 10.1021/jm00153a020 Coxsackievirus 4
28870395 10.1016/j.bmcl.2017.08.056 Coxsackievirus B1 4
28870395 10.1016/j.bmcl.2017.08.056 Unchecked 3
3005578 10.1021/jm00153a020 Mus musculus 2
34046598 10.1039/d0md00390e Mycobacterium tuberculosis 2
3005578 10.1021/jm00153a020 HeLa 1
3005578 10.1021/jm00153a020 Mengo virus 1
3005578 10.1021/jm00153a020 Echovirus 1
18710805 10.1016/j.bmcl.2008.07.099 enterovirus D68 1
18710805 10.1016/j.bmcl.2008.07.099 Echovirus E11 1
18710805 10.1016/j.bmcl.2008.07.099 Echovirus E9 1
18710805 10.1016/j.bmcl.2008.07.099 Coxsackievirus A24 1
18710805 10.1016/j.bmcl.2008.07.099 Coxsackievirus B6 1
18710805 10.1016/j.bmcl.2008.07.099 Coxsackievirus B5 1
18710805 10.1016/j.bmcl.2008.07.099 Coxsackievirus B4 1
18710805 10.1016/j.bmcl.2008.07.099 Coxsackievirus B2 1
18710805 10.1016/j.bmcl.2008.07.099 Coxsackievirus B1 1
18710805 10.1016/j.bmcl.2008.07.099 Coxsackievirus B3 1
15658858 10.1021/jm0493966 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine