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Compound Detail

CHEMBL605161

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O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605161
Phase Preclinical
Structure Type MOL
InChI Key LWSWLSGAKCSXBP-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

387.2
MW (Da)
3.28
ALogP
4
HBA
0
HBD
89.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7BrN2O4S2
MW 387.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 6.36 6.36 440.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.91 5.91 1220.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.77 5.77 1700.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.7 5.7 2000.0 1
Prostaglandin G/H synthase 1
CHEMBL2649
 IC50 5.68 5.68 2100.0 1
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 5.36 5.36 4400.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.17 5.17 6700.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 440.0 nM 6.36 Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... 20056549
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1220.0 nM 5.91 Inhibition of LOX5 in human PMBL by enzyme immunoassay 20056549
Prostaglandin G/H synthase 2 IC50 = 1700.0 nM 5.77 Inhibition of human recombinant COX2 expressed in insect Sf9 cells by enzyme imm... 20056549
Receptor tyrosine-protein kinase erbB-2 IC50 = 2000.0 nM 5.7 Inhibition of HER2 21413808
Prostaglandin G/H synthase 1 IC50 = 2100.0 nM 5.68 Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay 20056549
Prostaglandin G/H synthase 2 IC50 = 4400.0 nM 5.36 Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay 20056549
Prostaglandin G/H synthase 1 IC50 = 6700.0 nM 5.17 Inhibition of human recombinant COX1 in human platelets by enzyme immunoassay 20056549
Epidermal growth factor receptor IC50 = 22000.0 nM 4.66 Inhibition of HER1 21413808

Literature References

PubMed DOI Target Context # Activities
20056549 10.1016/j.bmc.2009.12.008 Prostaglandin G/H synthase 2 3
20056549 10.1016/j.bmc.2009.12.008 THP-1 2
20056549 10.1016/j.bmc.2009.12.008 Prostaglandin G/H synthase 1 2
20056549 10.1016/j.bmc.2009.12.008 Mitogen-activated protein kinase 14 1
20056549 10.1016/j.bmc.2009.12.008 Polyunsaturated fatty acid 5-lipoxygenase 1
21413808 10.1021/jm1013693 Receptor tyrosine-protein kinase erbB-2 1
21413808 10.1021/jm1013693 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine