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

CHEMBL2086808

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=C(/C=C/c1ccc(OCCCO[N+](=O)[O-])c(O)c1)OCCCO[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086808
Phase Preclinical
Structure Type MOL
InChI Key BGBMKLRHCPBEGB-GQCTYLIASA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

386.3
MW (Da)
1.52
ALogP
10
HBA
1
HBD
160.5
PSA (Ų)
0.17
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O10
MW 386.31
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.22

Activity Summary

IC50 11 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.16 6.16 690.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.32 5.1567 4810.0 3
NCI-H157
CHEMBL614783
 IC50 5.24 5.24 5710.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.18 5.18 6610.0 1
LOX IMVI
CHEMBL614096
 IC50 5.16 5.16 6940.0 1
M14
CHEMBL614317
 IC50 5.05 5.05 8960.0 1
NCI-H460
CHEMBL396
 IC50 5.02 5.02 9580.0 1
HOP-62
CHEMBL614643
 IC50 5.0 5.0 10000.0 1
Calu-1
CHEMBL613505
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 690.0 nM 6.16 Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 4810.0 nM 5.32 Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 4980.0 nM 5.3 Cytotoxicity against human 292G cells after 72 hrs by alamar blue assay 22954735
NCI-H157 IC50 = 5710.0 nM 5.24 Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay 22954735
NCI-H1792 IC50 = 6610.0 nM 5.18 Cytotoxicity against human NCI-H1792 cells after 72 hrs by alamar blue assay 22954735
LOX IMVI IC50 = 6940.0 nM 5.16 Cytotoxicity against human LOXIMVI cells after 72 hrs by alamar blue assay 22954735
M14 IC50 = 8960.0 nM 5.05 Cytotoxicity against human M14 cells after 72 hrs by alamar blue assay 22954735
NCI-H460 IC50 = 9580.0 nM 5.02 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 22954735
HOP-62 IC50 = 10000.0 nM 5.0 Cytotoxicity against human HOP62 cells after 72 hrs by alamar blue assay 22954735
Calu-1 IC50 = 12500.0 nM 4.9 Cytotoxicity against human Calu1 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 14100.0 nM 4.85 Cytotoxicity against human M4E 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 A549 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H157 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1792 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 NCI-H460 1
22954735 10.1016/j.bmcl.2012.08.038 HOP-62 1
22954735 10.1016/j.bmcl.2012.08.038 Calu-1 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1299 1
22954735 10.1016/j.bmcl.2012.08.038 HeLa 1

Data from ChEMBL 36 via Core Engine