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Compound Detail

CHEMBL1578700

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O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1578700
Phase Preclinical
Structure Type MOL
InChI Key PLEPZKJLVYQJMF-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.0
MW (Da)
4.04
ALogP
6
HBA
0
HBD
100.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN3O5S
MW 499.98
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.82

Activity Summary

IC50 6 meas. best 5.44
EC50 2 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.44 5.44 3650.0 1
HEK293
CHEMBL614818
 IC50 5.34 5.0425 4592.5 4
Tumor necrosis factor
CHEMBL1825
 IC50 5.18 5.18 6580.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 4.93 4.93 11800.0 1
HEK293
CHEMBL614818
 EC50 4.89 4.89 12900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 3650.0 nM 5.44 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
HEK293 IC50 = 4592.5 nM 5.34 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 5535.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Tumor necrosis factor IC50 = 6580.0 nM 5.18 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 11800.0 nM 4.93 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 15300.0 nM 4.82 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -
HEK293 IC50 = 17616.11 nM 4.75 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -

Data from ChEMBL 36 via Core Engine