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Compound Detail

CHEMBL2086818

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COc1cc(/C=C/C(=O)OC(C)CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086818
Phase Preclinical
Structure Type MOL
InChI Key RVFIUXPCQDKPLI-PKNBQFBNSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
2.27
ALogP
10
HBA
1
HBD
152.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O9S
MW 490.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.14

Activity Summary

IC50 14 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1792
CHEMBL1075525
 IC50 6.4 6.4 400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.4 6.1125 400.0 4
HeLa
CHEMBL399
 IC50 6.4 6.4 400.0 1
NCI-H1299
CHEMBL612255
 IC50 6.39 6.39 410.0 1
LOX IMVI
CHEMBL614096
 IC50 6.39 6.39 410.0 1
M14
CHEMBL614317
 IC50 6.39 6.39 410.0 1
NCI-H157
CHEMBL614783
 IC50 6.39 6.39 410.0 1
A549
CHEMBL392
 IC50 6.38 6.38 420.0 1
NCI-H460
CHEMBL396
 IC50 6.38 6.38 420.0 1
HOP-62
CHEMBL614643
 IC50 6.38 6.38 420.0 1
Calu-1
CHEMBL613505
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1792 IC50 = 400.0 nM 6.4 Cytotoxicity against human NCI-H1792 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
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay 22954735
NCI-H157 IC50 = 410.0 nM 6.39 Cytotoxicity against human NCI-H157 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
LOX IMVI IC50 = 410.0 nM 6.39 Cytotoxicity against human LOXIMVI cells after 72 hrs by alamar blue assay 22954735
M14 IC50 = 410.0 nM 6.39 Cytotoxicity against human M14 cells after 72 hrs by alamar blue assay 22954735
A549 IC50 = 420.0 nM 6.38 Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay 22954735
NCI-H460 IC50 = 420.0 nM 6.38 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 22954735
HOP-62 IC50 = 420.0 nM 6.38 Cytotoxicity against human HOP62 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 430.0 nM 6.37 Cytotoxicity against human H266 cells after 72 hrs by alamar blue assay 22954735
Calu-1 IC50 = 450.0 nM 6.35 Cytotoxicity against human Calu1 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 1180.0 nM 5.93 Cytotoxicity against human M4E cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 1770.0 nM 5.75 Cytotoxicity against human 292G 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 NCI-H1792 1
22954735 10.1016/j.bmcl.2012.08.038 HeLa 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 LOX IMVI 1
22954735 10.1016/j.bmcl.2012.08.038 M14 1
22954735 10.1016/j.bmcl.2012.08.038 A549 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

Data from ChEMBL 36 via Core Engine