Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1710033

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1710033
Phase Preclinical
Structure Type MOL
InChI Key MFESPQYOEIZYDF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
5.26
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21BrN2O
MW 421.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.4 6.1267 399.0 3
Tumor necrosis factor
CHEMBL1825
 IC50 5.82 5.39 1500.0 2
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.79 5.79 1620.0 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 = 399.0 nM 6.4 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1030.0 nM 5.99 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1030.0 nM 5.99 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Tumor necrosis factor IC50 = 1500.0 nM 5.82 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 1620.0 nM 5.79 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 1620.0 nM 5.79 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Tumor necrosis factor IC50 = 10900.0 nM 4.96 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