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Compound Detail

CHEMBL1807122

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O=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])cc2F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1807122
Phase Preclinical
Structure Type MOL
InChI Key BUSQAGVWBKYCHU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

323.2
MW (Da)
3.89
ALogP
6
HBA
1
HBD
123.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7F2N5O4
MW 323.21
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.39

Activity Summary

IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.8 5.8 1580.0 1
HeLa
CHEMBL399
 IC50 5.48 5.48 3300.0 1
ADMET
CHEMBL612558
 IC50 4.93 4.93 11630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 1580.0 nM 5.8 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 6 days... 24631899
HeLa IC50 = 3300.0 nM 5.48 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 21550697
ADMET IC50 = 11630.0 nM 4.93 Cytotoxicity against mouse J774A1 cells after 24 hrs by neutral red dye uptake a... 24631899

Literature References

PubMed DOI Target Context # Activities
24631899 10.1016/j.ejmech.2014.02.065 Mycobacterium tuberculosis 4
24631899 10.1016/j.ejmech.2014.02.065 Salmonella typhimurium 4
21550697 10.1016/j.ejmech.2011.04.024 HeLa 1
21550697 10.1016/j.ejmech.2011.04.024 No relevant target 1
24631899 10.1016/j.ejmech.2014.02.065 ADMET 1
24631899 10.1016/j.ejmech.2014.02.065 Unchecked 1
24631899 10.1016/j.ejmech.2014.02.065 Mycobacterium tuberculosis variant bovis 1
24631899 10.1016/j.ejmech.2014.02.065 Mycobacterium avium subsp. paratuberculosis 1
24631899 10.1016/j.ejmech.2014.02.065 NON-PROTEIN TARGET 1
24631899 10.1016/j.ejmech.2014.02.065 Mycobacterium ulcerans 1

Data from ChEMBL 36 via Core Engine