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Compound Detail

CHEMBL1519375

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C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1519375
Phase Preclinical
Structure Type MOL
InChI Key MGHRGGHCCMMDND-ONEGZZNKSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.72
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O2S
MW 370.48
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

IC50 18 meas. best 6.01
EC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.01 5.67 986.0 6
Interleukin-8
CHEMBL2157
 IC50 5.46 5.46 3430.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.38 5.024 4180.0 5
HEK293
CHEMBL614818
 EC50 5.2 5.2 6370.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 5.07 4.685 8490.0 4
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.0 5.0 10000.0 1
HEK293
CHEMBL614818
 IC50 4.79 4.79 16223.0 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 = 986.0 nM 6.01 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (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 = 1540.0 nM 5.81 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1800.0 nM 5.75 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1810.0 nM 5.74 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Interleukin-8 IC50 = 3430.0 nM 5.46 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 4180.0 nM 5.38 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of... -
HEK293 EC50 = 6370.0 nM 5.2 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 7970.0 nM 5.1 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of... -
Tumor necrosis factor IC50 = 8490.0 nM 5.07 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... -
DNA damage-inducible transcript 3 protein IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 10600.0 nM 4.97 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 12700.0 nM 4.9 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 14430.0 nM 4.84 PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using DAP as an... -
HEK293 IC50 = 16223.0 nM 4.79 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 16900.0 nM 4.77 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
Tumor necrosis factor IC50 = 18200.0 nM 4.74 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... -
Tumor necrosis factor IC50 = 18600.0 nM 4.73 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... -
Tumor necrosis factor IC50 = 62670.0 nM 4.2 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -

Literature References

PubMed DOI Target Context # Activities
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 1 1
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 2 1
24707857 10.1021/jm401841p Unchecked 1

Data from ChEMBL 36 via Core Engine