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Compound Detail

CHEMBL4059707

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O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059707
Phase Preclinical
Structure Type MOL
InChI Key RMHUSSMRBNFSBA-VQHVLOKHSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.68
ALogP
5
HBA
0
HBD
76.6
PSA (Ų)
0.36
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 C17H16N2O4
MW 312.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.27

Activity Summary

EC50 4 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 EC50 4.93 4.93 11750.0 1
C6
CHEMBL614657
 EC50 4.79 4.79 16400.0 1
U-87 MG
CHEMBL614247
 EC50 4.45 4.45 35400.0 1
U-251
CHEMBL615022
 EC50 4.45 4.45 35900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum EC50 = 11750.0 nM 4.93 Anti-leishmanial activity against Leishmania infantum MHOM/BR/1972/BH046 amastig... 28434763
C6 EC50 = 16400.0 nM 4.79 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-87 MG EC50 = 35400.0 nM 4.45 Antiproliferative activity against human U87MG cells assessed as cell growth inh... 31978780
U-251 EC50 = 35900.0 nM 4.45 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780

Literature References

PubMed DOI Target Context # Activities
31978780 10.1016/j.ejmech.2019.111981 Unchecked 3
28434763 10.1016/j.bmcl.2017.04.010 Unchecked 2
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis 2
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides abscessus 1
31978780 10.1016/j.ejmech.2019.111981 C6 1
31978780 10.1016/j.ejmech.2019.111981 U-251 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