Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4452355

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1OC2(CCCCC2)C(=O)N1c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452355
Phase Preclinical
Structure Type MOL
InChI Key LFEZXRXJHOMQOA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
2.78
ALogP
5
HBA
0
HBD
89.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O5
MW 290.28
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.59

Activity Summary

IC50 4 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.19 8.19 6.5 1
NFS-60
CHEMBL614199
 IC50 8.05 8.05 9.0 1
HepG2
CHEMBL395
 IC50 8.03 8.03 9.4 1
WI-38
CHEMBL614391
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6.5 nM 8.19 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 30826510
NFS-60 IC50 = 8.98 nM 8.05 Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba... 30826510
HepG2 IC50 = 9.4 nM 8.03 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 30826510
WI-38 IC50 = 35.0 nM 7.46 Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat... 30826510

Literature References

PubMed DOI Target Context # Activities
30826510 10.1016/j.ejmech.2019.02.051 Unchecked 3
30826510 10.1016/j.ejmech.2019.02.051 MCF7 2
30826510 10.1016/j.ejmech.2019.02.051 WI-38 2
30826510 10.1016/j.ejmech.2019.02.051 Staphylococcus aureus 2
30826510 10.1016/j.ejmech.2019.02.051 Escherichia coli 2
30826510 10.1016/j.ejmech.2019.02.051 Candida albicans 2
30826510 10.1016/j.ejmech.2019.02.051 NFS-60 1
30826510 10.1016/j.ejmech.2019.02.051 HepG2 1
30826510 10.1016/j.ejmech.2019.02.051 Enterococcus faecalis 1
30826510 10.1016/j.ejmech.2019.02.051 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine