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Compound Detail

CHEMBL1917107

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NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917107
Phase Preclinical
Structure Type MOL
InChI Key LOMYHMLOUAJTCV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
2.02
ALogP
4
HBA
1
HBD
106.7
PSA (Ų)
0.80
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 C12H9BrN2O4S3
MW 421.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 4.04 4.04 91100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 91100.0 nM 4.04 Inhibition of recombinant human 5-LOX in human PBML assessed as inhibition of A2... 21958737

Literature References

PubMed DOI Target Context # Activities
21958737 10.1016/j.bmc.2011.09.003 Prostaglandin G/H synthase 2 1
21958737 10.1016/j.bmc.2011.09.003 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine