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Compound Detail

CHEMBL2086807

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

Basic Information

ChEMBL ID CHEMBL2086807
Phase Preclinical
Structure Type MOL
InChI Key UXYLXAWZZQQPJG-ZMVSMXTFSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

295.2
MW (Da)
1.42
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.19
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO7
MW 295.25
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.66

Activity Summary

IC50 14 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.4 6.4 400.0 1
HeLa
CHEMBL399
 IC50 6.4 6.4 400.0 1
NCI-H1792
CHEMBL1075525
 IC50 6.39 6.39 410.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.39 5.4625 410.0 4
NCI-H1299
CHEMBL612255
 IC50 6.39 6.39 410.0 1
Calu-1
CHEMBL613505
 IC50 6.38 6.38 420.0 1
LOX IMVI
CHEMBL614096
 IC50 6.37 6.37 430.0 1
NCI-H157
CHEMBL614783
 IC50 5.87 5.87 1360.0 1
M14
CHEMBL614317
 IC50 5.83 5.83 1490.0 1
NCI-H460
CHEMBL396
 IC50 5.54 5.54 2900.0 1
HOP-62
CHEMBL614643
 IC50 5.33 5.33 4650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 400.0 nM 6.4 Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay 22954735
HeLa IC50 = 400.0 nM 6.4 Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay 22954735
NCI-H1792 IC50 = 410.0 nM 6.39 Cytotoxicity against human NCI-H1792 cells after 72 hrs by alamar blue assay 22954735
NCI-H1299 IC50 = 410.0 nM 6.39 Cytotoxicity against human NCI-H1299 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 410.0 nM 6.39 Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay 22954735
Calu-1 IC50 = 420.0 nM 6.38 Cytotoxicity against human Calu1 cells after 72 hrs by alamar blue assay 22954735
LOX IMVI IC50 = 430.0 nM 6.37 Cytotoxicity against human LOXIMVI cells after 72 hrs by alamar blue assay 22954735
NCI-H157 IC50 = 1360.0 nM 5.87 Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay 22954735
M14 IC50 = 1490.0 nM 5.83 Cytotoxicity against human M14 cells after 72 hrs by alamar blue assay 22954735
NCI-H460 IC50 = 2900.0 nM 5.54 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 4310.0 nM 5.37 Cytotoxicity against human M4E cells after 72 hrs by alamar blue assay 22954735
HOP-62 IC50 = 4650.0 nM 5.33 Cytotoxicity against human HOP62 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 7950.0 nM 5.1 Cytotoxicity against human 292G cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 10300.0 nM 4.99 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 A549 1
22954735 10.1016/j.bmcl.2012.08.038 HeLa 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1792 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1299 1
22954735 10.1016/j.bmcl.2012.08.038 Calu-1 1
22954735 10.1016/j.bmcl.2012.08.038 LOX IMVI 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H157 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

Data from ChEMBL 36 via Core Engine