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Compound Detail

CHEMBL2088010

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088010
Phase Preclinical
Structure Type MOL
InChI Key HTXGLMUZXAFRII-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
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 -1.65

Activity Summary

IC50 9 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human adenovirus 5
CHEMBL612237
 IC50 6.96 6.265 110.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 6.5 6.23 320.0 2
Unchecked
CHEMBL612545
 IC50 6.09 5.79 820.0 3
HEK293
CHEMBL614818
 IC50 6.0 6.0 990.0 1
Molecular identity unknown
CHEMBL612546
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human adenovirus 5 IC50 = 110.0 nM 6.96 Antiviral activity against Human adenovirus 5 infected in 293beta5 cells assesse... 32045239
SARS-CoV-2 IC50 = 320.0 nM 6.5 Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells ass... 33689873
Unchecked IC50 = 820.0 nM 6.09 Antiviral activity against Zika virus infected in SNB-19 cells assessed as reduc... 33689873
HEK293 IC50 = 990.0 nM 6.0 Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... 26272032
SARS-CoV-2 IC50 = 1110.0 nM 5.96 Antiviral activity against SARS-CoV-2 infected in African Green monkey Vero cell... 35344901
Molecular identity unknown IC50 = 1200.0 nM 5.92 Inhibition of Wnt3A/beta-casein signaling in HEK293 cells after 8 hrs by TOPflas... 23453073
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of NS-1in Zika virus 33689873
Human adenovirus 5 IC50 = 2710.0 nM 5.57 Antiviral activity against Human adenovirus 5 infected in human A549 cells asses... 32045239

Literature References

PubMed DOI Target Context # Activities
29773506 10.1016/j.bmcl.2018.05.011 Enterococcus faecalis 27
32045239 10.1021/acs.jmedchem.9b01950 Human adenovirus 5 10
37804994 10.1016/j.bmcl.2023.129498 SH-SY5Y 5
24045008 10.1016/j.bmc.2013.08.029 Staphylococcus aureus 4
33689873 10.1016/j.bmcl.2021.127906 Unchecked 3
32345019 10.1021/acs.jmedchem.0c00435 P2X purinoceptor 1 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium tuberculosis 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
33689873 10.1016/j.bmcl.2021.127906 SARS-CoV-2 2
35344901 10.1016/j.ejmech.2022.114295 Vero C1008 2
35344901 10.1016/j.ejmech.2022.114295 ADMET 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium kansasii 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium avium 2
24045008 10.1016/j.bmc.2013.08.029 Clostridium perfringens 1
24045008 10.1016/j.bmc.2013.08.029 Bacillus cereus 1
26272032 10.1016/j.bmc.2015.07.001 Unchecked 1
24045008 10.1016/j.bmc.2013.08.029 Mycolicibacterium smegmatis 1
24045008 10.1016/j.bmc.2013.08.029 Mycobacterium kansasii 1
29773506 10.1016/j.bmcl.2018.05.011 THP-1 1
23453073 10.1016/j.bmcl.2013.01.101 Frizzled-1 1

Data from ChEMBL 36 via Core Engine