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Compound Detail

CHEMBL2088009

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O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088009
Phase Preclinical
Structure Type MOL
InChI Key HWOQTZOIQGGWGF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

292.7
MW (Da)
3.21
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.67
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 C13H9ClN2O4
MW 292.68
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.79

Activity Summary

IC50 3 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 1
CHEMBL2094
 IC50 6.76 6.76 172.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.89 5.89 1290.0 1
Molecular identity unknown
CHEMBL612546
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 1 IC50 = 172.0 nM 6.76 Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera... 32345019
SARS-CoV-2 IC50 = 1290.0 nM 5.89 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero cell... 35344901
Molecular identity unknown IC50 = 2500.0 nM 5.6 Inhibition of Wnt3A/beta-casein signaling in HEK293 cells after 8 hrs by TOPflas... 23453073

Literature References

PubMed DOI Target Context # Activities
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium tuberculosis 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium avium 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium kansasii 2
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 2
35344901 10.1016/j.ejmech.2022.114295 Vero C1008 2
35344901 10.1016/j.ejmech.2022.114295 ADMET 2
23453073 10.1016/j.bmcl.2013.01.101 Molecular identity unknown 1
23453073 10.1016/j.bmcl.2013.01.101 Frizzled-1 1
35344901 10.1016/j.ejmech.2022.114295 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine