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

CHEMBL4444346

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
CC(=O)Oc1ccccc1C(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444346
Phase Preclinical
Structure Type MOL
InChI Key DSBKPXPFPDLQLV-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.02
ALogP
7
HBA
1
HBD
124.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O7
MW 426.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.40

Activity Summary

IC50 4 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NFS-60
CHEMBL614199
 IC50 7.95 7.95 11.3 1
MCF7
CHEMBL387
 IC50 7.77 7.77 16.9 1
HepG2
CHEMBL395
 IC50 7.75 7.75 17.7 1
WI-38
CHEMBL614391
 IC50 7.32 7.32 48.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NFS-60 IC50 = 11.3 nM 7.95 Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba... 30826510
MCF7 IC50 = 16.9 nM 7.77 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 30826510
HepG2 IC50 = 17.7 nM 7.75 Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... 30826510
WI-38 IC50 = 48.4 nM 7.32 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 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 MCF7 1
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