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

CHEMBL1732337

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
CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1C(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1732337
Phase Preclinical
Structure Type MOL
InChI Key BMUZQPIUADMFQB-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
2.79
ALogP
6
HBA
0
HBD
104.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O5S
MW 470.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.94

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 6.7 6.7 200.0 3
Tumor necrosis factor
CHEMBL1825
 IC50 6.63 6.63 236.0 1
Unchecked
CHEMBL612545
 IC50 6.62 6.62 240.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.58 6.58 260.0 4
HEK293
CHEMBL614818
 IC50 4.82 4.82 15200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 200.0 nM 6.7 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 200.0 nM 6.7 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 200.0 nM 6.7 Antagonist activity at human NOD2 (unknown origin) 38301029
Tumor necrosis factor IC50 = 236.0 nM 6.63 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 240.0 nM 6.62 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 260.0 nM 6.58 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 260.0 nM 6.58 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 260.0 nM 6.58 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 260.0 nM 6.58 Antagonist activity at human NOD1 (unknown origin) 38301029
HEK293 IC50 = 15200.0 nM 4.82 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -

Literature References

PubMed DOI Target Context # Activities
22003428 10.1021/ml200158b No relevant target 1
22003428 10.1021/ml200158b Nucleotide-binding oligomerization domain-containing protein 1 1
22003428 10.1021/ml200158b Nucleotide-binding oligomerization domain-containing protein 2 1
22003428 10.1021/ml200158b Unchecked 1
22003428 10.1021/ml200158b HEK-293T 1
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 1 1
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 2 1
38301029 10.1021/acs.jmedchem.3c02094 Nucleotide-binding oligomerization domain-containing protein 1 1
38301029 10.1021/acs.jmedchem.3c02094 Nucleotide-binding oligomerization domain-containing protein 2 1

Data from ChEMBL 36 via Core Engine