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Compound Detail

CHEMBL2086812

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COc1cc(/C=C/C(=O)OCc2c(-c3ccccc3)no[n+]2[O-])ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086812
Phase Preclinical
Structure Type MOL
InChI Key RGIMYCDRHHNFCS-CSKARUKUSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.45
ALogP
7
HBA
1
HBD
108.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O6
MW 368.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.12

Activity Summary

IC50 14 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.69 5.69 2060.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.47 5.105 3370.0 4
NCI-H157
CHEMBL614783
 IC50 5.34 5.34 4530.0 1
NCI-H460
CHEMBL396
 IC50 5.15 5.15 7030.0 1
HeLa
CHEMBL399
 IC50 5.11 5.11 7820.0 1
HOP-62
CHEMBL614643
 IC50 5.06 5.06 8660.0 1
NCI-H1792
CHEMBL1075525
 IC50 4.96 4.96 11100.0 1
NCI-H1299
CHEMBL612255
 IC50 4.89 4.89 12900.0 1
LOX IMVI
CHEMBL614096
 IC50 4.86 4.86 13800.0 1
M14
CHEMBL614317
 IC50 4.85 4.85 14000.0 1
Calu-1
CHEMBL613505
 IC50 4.64 4.64 22900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2060.0 nM 5.69 Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 3370.0 nM 5.47 Cytotoxicity against human M4E cells after 72 hrs by alamar blue assay 22954735
NCI-H157 IC50 = 4530.0 nM 5.34 Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 4980.0 nM 5.3 Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay 22954735
NCI-H460 IC50 = 7030.0 nM 5.15 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 22954735
HeLa IC50 = 7820.0 nM 5.11 Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay 22954735
HOP-62 IC50 = 8660.0 nM 5.06 Cytotoxicity against human HOP62 cells after 72 hrs by alamar blue assay 22954735
NCI-H1792 IC50 = 11100.0 nM 4.96 Cytotoxicity against human NCI-H1792 cells after 72 hrs by alamar blue assay 22954735
NCI-H1299 IC50 = 12900.0 nM 4.89 Cytotoxicity against human NCI-H1299 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 13400.0 nM 4.87 Cytotoxicity against human H266 cells after 72 hrs by alamar blue assay 22954735
LOX IMVI IC50 = 13800.0 nM 4.86 Cytotoxicity against human LOXIMVI cells after 72 hrs by alamar blue assay 22954735
M14 IC50 = 14000.0 nM 4.85 Cytotoxicity against human M14 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 16500.0 nM 4.78 Cytotoxicity against human 292G cells after 72 hrs by alamar blue assay 22954735
Calu-1 IC50 = 22900.0 nM 4.64 Cytotoxicity against human Calu1 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-H460 1
22954735 10.1016/j.bmcl.2012.08.038 HeLa 1
22954735 10.1016/j.bmcl.2012.08.038 HOP-62 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 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