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Compound Detail

CHEMBL1172202

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CCOc1ccc(N(CC(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172202
Phase Preclinical
Structure Type MOL
InChI Key QOTGHEAUOCJCLX-UHFFFAOYSA-N

Known Names

CID 1076710
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

427.3
MW (Da)
3.25
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19BrN2O4S
MW 427.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.06

Activity Summary

EC50 3 meas. best 5.56
IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
HEK293
CHEMBL614818
 EC50 5.56 5.1533 2776.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of NF-kappaB activation transfected in PMA-stimulated HEK293 cells af... 20481485
HEK293 EC50 = 2776.0 nM 5.56 PUBCHEM_BIOASSAY: PMA/Ionomycin induced NF-kB luciferase assay in 293- NF-kB-Luc... -
HEK293 EC50 = 8109.0 nM 5.09 PUBCHEM_BIOASSAY: PMA/Ionomycin-induced IL-8 production in HEK293- NF-kB-Luc sta... -
HEK293 EC50 = 15480.0 nM 4.81 PUBCHEM_BIOASSAY: Cytotoxicity assay in HEK293 cells. (Class of assay: confirmat... -

Literature References

PubMed DOI Target Context # Activities
20481485 10.1021/jm1000248 Unchecked 1

Data from ChEMBL 36 via Core Engine