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Compound Detail

CHEMBL1450407

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COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1450407
Phase Preclinical
Structure Type MOL
InChI Key QLOJMSMDZZINTJ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
2.89
ALogP
5
HBA
0
HBD
70.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O4S
MW 455.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.70

Activity Summary

IC50 7 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 6.41 6.41 390.0 2
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.3 6.2933 506.0 3
Tumor necrosis factor
CHEMBL1825
 IC50 5.42 5.42 3850.0 1
Unchecked
CHEMBL612545
 IC50 5.42 5.42 3850.0 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 = 390.0 nM 6.41 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 390.0 nM 6.41 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 506.0 nM 6.3 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 510.0 nM 6.29 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 510.0 nM 6.29 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Tumor necrosis factor IC50 = 3850.0 nM 5.42 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 3850.0 nM 5.42 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428

Literature References

PubMed DOI Target Context # Activities
22003428 10.1021/ml200158b No relevant target 1
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