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Compound Detail

CHEMBL4102608

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O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102608
Phase Preclinical
Structure Type MOL
InChI Key VVMBNIZQCAZRDO-GQCTYLIASA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.1
MW (Da)
3.85
ALogP
4
HBA
0
HBD
73.3
PSA (Ų)
0.37
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 C13H8BrNO4
MW 322.11
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.21

Activity Summary

EC50 4 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 EC50 5.85 5.85 1400.0 1
U-251
CHEMBL615022
 EC50 5.24 5.24 5800.0 1
U-87 MG
CHEMBL614247
 EC50 5.17 5.17 6800.0 1
Leishmania infantum
CHEMBL612848
 EC50 4.62 4.62 23840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 EC50 = 1400.0 nM 5.85 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-251 EC50 = 5800.0 nM 5.24 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780
U-87 MG EC50 = 6800.0 nM 5.17 Antiproliferative activity against human U87MG cells assessed as cell growth inh... 31978780
Leishmania infantum EC50 = 23840.0 nM 4.62 Anti-leishmanial activity against Leishmania infantum MHOM/BR/1972/BH046 amastig... 28434763

Literature References

PubMed DOI Target Context # Activities
31978780 10.1016/j.ejmech.2019.111981 ADMET 12
31978780 10.1016/j.ejmech.2019.111981 Unchecked 7
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