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

CHEMBL2086817

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)OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086817
Phase Preclinical
Structure Type MOL
InChI Key LHGROPWCRJCPGZ-CSKARUKUSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
1.49
ALogP
10
HBA
1
HBD
152.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O9S
MW 462.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.36

Activity Summary

IC50 6 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Artery
CHEMBL4296528
 IC50 5.87 5.87 1342.8 1
No relevant target
CHEMBL2362975
 IC50 5.29 5.29 5132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Artery IC50 = 1342.76 nM 5.87 Vasorelaxant activity against KCl Krebs solution-induced contraction in rat arte... 28651914
No relevant target IC50 = 5132.0 nM 5.29 Antioxidant activity assessed as inhibition of ferrous sulfate-induced lipid per... 28651914

Literature References

PubMed DOI Target Context # Activities
28651914 10.1016/j.bmc.2017.06.023 No relevant target 5
22954735 10.1016/j.bmcl.2012.08.038 NON-PROTEIN TARGET 4
28651914 10.1016/j.bmc.2017.06.023 Platelet 3
28651914 10.1016/j.bmc.2017.06.023 Artery 3
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 NCI-H1792 1
22954735 10.1016/j.bmcl.2012.08.038 HOP-62 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 M14 1
22954735 10.1016/j.bmcl.2012.08.038 HeLa 1
28651914 10.1016/j.bmc.2017.06.023 Unchecked 1

Data from ChEMBL 36 via Core Engine