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Compound Detail

CHEMBL1706268

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CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1706268
Phase Preclinical
Structure Type MOL
InChI Key JZCBZZIWVBWSLX-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
1.98
ALogP
5
HBA
0
HBD
84.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O3S
MW 410.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.12

Activity Summary

IC50 6 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.23 5.23 5870.0 2
Tumor necrosis factor
CHEMBL1825
 IC50 5.06 5.06 8790.0 1
Unchecked
CHEMBL612545
 IC50 5.06 5.06 8790.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.03 5.03 9240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 5870.0 nM 5.23 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 5870.0 nM 5.23 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Tumor necrosis factor IC50 = 8790.0 nM 5.06 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 8790.0 nM 5.06 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 9240.0 nM 5.03 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 9240.0 nM 5.03 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428

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