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Compound Detail

CHEMBL1569174

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CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1569174
Phase Preclinical
Structure Type MOL
InChI Key PFNLTXPEWXUGPM-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.67
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.60
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 C26H26N2O3
MW 414.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.22

Activity Summary

IC50 10 meas. best 6.85
EC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 6.85 6.35 140.0 2
Unchecked
CHEMBL612545
 IC50 6.85 6.85 140.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.82 6.7325 150.0 4
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 6.4 6.4 400.0 2
HEK293
CHEMBL614818
 EC50 6.07 6.07 850.0 1
HEK293
CHEMBL614818
 IC50 5.89 5.89 1301.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 140.0 nM 6.85 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 140.0 nM 6.85 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 152.0 nM 6.82 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 150.0 nM 6.82 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 150.0 nM 6.82 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 335.0 nM 6.47 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 400.0 nM 6.4 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 400.0 nM 6.4 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
HEK293 EC50 = 850.0 nM 6.07 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 1301.0 nM 5.89 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Tumor necrosis factor IC50 = 1400.0 nM 5.85 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -

Literature References

PubMed DOI Target Context # Activities
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