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Compound Detail

CHEMBL1351584

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CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1C(=O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1351584
Phase Preclinical
Structure Type MOL
InChI Key XVBXKCJNSJIPOJ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
3.54
ALogP
4
HBA
0
HBD
60.9
PSA (Ų)
0.70
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 C23H26ClN3O3S
MW 460.00
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.92

Activity Summary

IC50 7 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.65 5.5 2219.0 2
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.44 5.44 3630.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.25 5.25 5600.0 2
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7260.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 5.02 5.02 9520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 2219.0 nM 5.65 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 3630.0 nM 5.44 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
HEK293 IC50 = 4428.0 nM 5.35 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 5600.0 nM 5.25 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 5600.0 nM 5.25 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Unchecked IC50 = 7260.0 nM 5.14 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
Tumor necrosis factor IC50 = 9520.0 nM 5.02 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -

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

Data from ChEMBL 36 via Core Engine