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Compound Detail

CHEMBL1569954

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CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1569954
Phase Preclinical
Structure Type MOL
InChI Key BRYSGTDRSIOCPS-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.90
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.66
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 C25H26N2O2
MW 386.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.47

Activity Summary

IC50 8 meas. best 6.24
EC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 6.24 6.24 570.0 1
HEK293
CHEMBL614818
 EC50 6.1 6.1 790.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.95 5.8833 1130.0 3
Tumor necrosis factor
CHEMBL1825
 IC50 5.69 5.455 2050.0 2
Unchecked
CHEMBL612545
 IC50 5.69 5.69 2050.0 1
HEK293
CHEMBL614818
 IC50 5.4 5.4 3962.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 570.0 nM 6.24 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
HEK293 EC50 = 790.0 nM 6.1 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1130.0 nM 5.95 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1130.0 nM 5.95 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1790.0 nM 5.75 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Tumor necrosis factor IC50 = 2050.0 nM 5.69 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 2050.0 nM 5.69 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
HEK293 IC50 = 3962.5 nM 5.4 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Tumor necrosis factor IC50 = 6050.0 nM 5.22 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

Data from ChEMBL 36 via Core Engine