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Compound Detail

CHEMBL137710

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N#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137710
Phase Preclinical
Structure Type MOL
InChI Key OVUDUJKNHDOXEX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

274.7
MW (Da)
3.91
ALogP
4
HBA
0
HBD
76.2
PSA (Ų)
0.63
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 C13H7ClN2O3
MW 274.66
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B3
CHEMBL613554
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B3 IC50 = 6900.0 nM 5.16 Antiviral activity against Coxsackievirus B3 assessed as reduction of virus-indu... 18710805

Literature References

PubMed DOI Target Context # Activities
3005578 10.1021/jm00153a020 Enterovirus 4
3005578 10.1021/jm00153a020 Coxsackievirus 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
- 10.6019/CHEMBL4513161 HEK293 1
3005578 10.1021/jm00153a020 HeLa 1
- 10.6019/CHEMBL4513161 Staphylococcus aureus 1
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513161 Candida albicans 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

Data from ChEMBL 36 via Core Engine