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

CHEMBL2088770

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
COc1cc(/C=C/C(=O)OCCCO[N+](=O)[O-])ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088770
Phase Preclinical
Structure Type MOL
InChI Key PCTNHYKOVRDWDK-GQCTYLIASA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
1.56
ALogP
7
HBA
1
HBD
108.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15NO7
MW 297.26
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.38

Activity Summary

IC50 13 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.17 5.17 6700.0 1
A549
CHEMBL392
 IC50 4.88 4.88 13200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.76 4.5675 17200.0 4
HOP-62
CHEMBL614643
 IC50 4.71 4.71 19400.0 1
NCI-H157
CHEMBL614783
 IC50 4.69 4.69 20500.0 1
NCI-H1299
CHEMBL612255
 IC50 4.55 4.55 28300.0 1
NCI-H1792
CHEMBL1075525
 IC50 4.54 4.54 28500.0 1
NCI-H460
CHEMBL396
 IC50 4.54 4.54 29000.0 1
LOX IMVI
CHEMBL614096
 IC50 4.53 4.53 29500.0 1
M14
CHEMBL614317
 IC50 4.37 4.37 42600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 6700.0 nM 5.17 Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay 22954735
A549 IC50 = 13200.0 nM 4.88 Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 17200.0 nM 4.76 Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 18400.0 nM 4.74 Cytotoxicity against human M4E cells after 72 hrs by alamar blue assay 22954735
HOP-62 IC50 = 19400.0 nM 4.71 Cytotoxicity against human HOP62 cells after 72 hrs by alamar blue assay 22954735
NCI-H157 IC50 = 20500.0 nM 4.69 Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay 22954735
NCI-H1299 IC50 = 28300.0 nM 4.55 Cytotoxicity against human NCI-H1299 cells after 72 hrs by alamar blue assay 22954735
NCI-H1792 IC50 = 28500.0 nM 4.54 Cytotoxicity against human NCI-H1792 cells after 72 hrs by alamar blue assay 22954735
NCI-H460 IC50 = 29000.0 nM 4.54 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 22954735
LOX IMVI IC50 = 29500.0 nM 4.53 Cytotoxicity against human LOXIMVI cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 39400.0 nM 4.41 Cytotoxicity against human 292G cells after 72 hrs by alamar blue assay 22954735
M14 IC50 = 42600.0 nM 4.37 Cytotoxicity against human M14 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 44000.0 nM 4.36 Cytotoxicity against human H266 cells after 72 hrs by alamar blue assay 22954735

Literature References

PubMed DOI Target Context # Activities
22954735 10.1016/j.bmcl.2012.08.038 NON-PROTEIN TARGET 4
22954735 10.1016/j.bmcl.2012.08.038 HeLa 1
22954735 10.1016/j.bmcl.2012.08.038 A549 1
22954735 10.1016/j.bmcl.2012.08.038 HOP-62 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H157 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1299 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1792 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H460 1
22954735 10.1016/j.bmcl.2012.08.038 LOX IMVI 1
22954735 10.1016/j.bmcl.2012.08.038 M14 1
22954735 10.1016/j.bmcl.2012.08.038 Calu-1 1

Data from ChEMBL 36 via Core Engine