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Compound Detail

CHEMBL1271389

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O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271389
Phase Preclinical
Structure Type MOL
InChI Key ZIWGYTWHVZGFHW-CSKARUKUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
4.07
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 C18H18N2O4
MW 326.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.23

Activity Summary

EC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 EC50 5.2 5.2 6320.0 1
C6
CHEMBL614657
 EC50 4.31 4.31 48700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum EC50 = 6320.0 nM 5.2 Anti-leishmanial activity against Leishmania infantum MHOM/BR/1972/BH046 amastig... 28434763
C6 EC50 = 48700.0 nM 4.31 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780

Literature References

PubMed DOI Target Context # Activities
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis 4
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 Escherichia coli 1
34116324 10.1016/j.ejmech.2021.113580 Mycobacterium tuberculosis 1
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1
31978780 10.1016/j.ejmech.2019.111981 C6 1
31978780 10.1016/j.ejmech.2019.111981 U-251 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
20850299 10.1016/j.bmcl.2010.08.127 Mycobacterium tuberculosis 1
28582669 10.1016/j.ejmech.2017.05.026 Candida albicans 1
28434763 10.1016/j.bmcl.2017.04.010 Vero 1
28434763 10.1016/j.bmcl.2017.04.010 THP-1 1
28434763 10.1016/j.bmcl.2017.04.010 Leishmania infantum 1
20850299 10.1016/j.bmcl.2010.08.127 Unchecked 1
20850299 10.1016/j.bmcl.2010.08.127 Vero 1

Data from ChEMBL 36 via Core Engine