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Compound Detail

CHEMBL1331314

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CCCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1331314
Phase Preclinical
Structure Type MOL
InChI Key YMNZFBJWBJYYHG-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
1.91
ALogP
10
HBA
1
HBD
103.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O3S2
MW 448.57
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.62

Activity Summary

IC50 7 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.92 5.81 1200.0 2
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.87 5.47 1360.0 3
Tumor necrosis factor
CHEMBL1825
 IC50 5.67 5.575 2120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 1200.0 nM 5.92 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1360.0 nM 5.87 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1630.0 nM 5.79 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 1980.0 nM 5.7 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of... -
Tumor necrosis factor IC50 = 2120.0 nM 5.67 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... -
Tumor necrosis factor IC50 = 3310.0 nM 5.48 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 17830.0 nM 4.75 PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using PMA/Ionom... -

Data from ChEMBL 36 via Core Engine