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Compound Detail

CHEMBL4061960

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Cc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061960
Phase Preclinical
Structure Type MOL
InChI Key WVUKPAXSYYBWGE-FNORWQNLSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

257.2
MW (Da)
3.39
ALogP
4
HBA
0
HBD
73.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11NO4
MW 257.24
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.24

Activity Summary

EC50 3 meas. best 5.68
IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 EC50 5.68 5.68 2100.0 1
U-251
CHEMBL615022
 EC50 5.64 5.64 2300.0 1
U-87 MG
CHEMBL614247
 EC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 EC50 = 2100.0 nM 5.68 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-251 EC50 = 2300.0 nM 5.64 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780
U-87 MG EC50 = 3300.0 nM 5.48 Antiproliferative activity against human U87MG cells assessed as cell growth inh... 31978780
Unchecked IC50 = 25000.0 nM 4.6 Inhibition of TrxR in rat liver assessed as reduction in TNB formation using DTN... 31978780

Literature References

PubMed DOI Target Context # Activities
31978780 10.1016/j.ejmech.2019.111981 ADMET 12
31978780 10.1016/j.ejmech.2019.111981 Unchecked 9
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis 4
31978780 10.1016/j.ejmech.2019.111981 C6 3
28434763 10.1016/j.bmcl.2017.04.010 Unchecked 2
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides abscessus 1
31978780 10.1016/j.ejmech.2019.111981 U-87 MG 1
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis variant bovis 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium kansasii 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium avium 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium marinum 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides chelonae 1
28434763 10.1016/j.bmcl.2017.04.010 Leishmania infantum 1
28582669 10.1016/j.ejmech.2017.05.026 Unchecked 1
28582669 10.1016/j.ejmech.2017.05.026 Mycolicibacterium smegmatis 1
28582669 10.1016/j.ejmech.2017.05.026 Staphylococcus aureus 1
28582669 10.1016/j.ejmech.2017.05.026 Escherichia coli 1
28582669 10.1016/j.ejmech.2017.05.026 Candida albicans 1
28434763 10.1016/j.bmcl.2017.04.010 Vero 1

Data from ChEMBL 36 via Core Engine