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Compound Detail

CHEMBL1709705

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CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1709705
Phase Preclinical
Structure Type MOL
InChI Key DKEHSDCAAWFLHB-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

448.0
MW (Da)
3.54
ALogP
4
HBA
0
HBD
60.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN3O3S
MW 447.99
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.91

Activity Summary

IC50 8 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.24 6.24 580.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 6.23 6.23 584.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 6.22 6.22 600.0 2
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.0 6.0 1010.0 3
HEK293
CHEMBL614818
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 580.0 nM 6.24 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
Tumor necrosis factor IC50 = 584.0 nM 6.23 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 600.0 nM 6.22 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 600.0 nM 6.22 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1010.0 nM 6.0 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1010.0 nM 6.0 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1010.0 nM 6.0 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
HEK293 IC50 = 6800.0 nM 5.17 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

Data from ChEMBL 36 via Core Engine