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Compound Detail

CHEMBL1704728

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CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1704728
Phase Preclinical
Structure Type MOL
InChI Key WWBBFDGOQJQXFK-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
5.22
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2OS
MW 388.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.59

Activity Summary

IC50 10 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.62 6.6175 240.0 4
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 6.58 6.58 260.0 3
Tumor necrosis factor
CHEMBL1825
 IC50 6.43 6.43 372.0 1
Unchecked
CHEMBL612545
 IC50 6.43 6.43 370.0 1
HEK293
CHEMBL614818
 IC50 5.11 5.11 7860.0 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 = 240.0 nM 6.62 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 240.0 nM 6.62 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 240.0 nM 6.62 Antagonist activity at human NOD1 (unknown origin) 38301029
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 243.0 nM 6.61 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 260.0 nM 6.58 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 260.0 nM 6.58 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 260.0 nM 6.58 Antagonist activity at human NOD2 (unknown origin) 38301029
Tumor necrosis factor IC50 = 372.0 nM 6.43 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 370.0 nM 6.43 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
HEK293 IC50 = 7860.0 nM 5.11 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -

Literature References

PubMed DOI Target Context # Activities
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