Compound Detail

CHEMBL1728652

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CCOC(=O)c1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1728652
Phase	Preclinical
Structure Type	MOL
InChI Key	AVXQTBRECTZDJT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

4.72

ALogP

HBA

HBD

58.6

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	4.97	4.97	10600.0	2
Tumor necrosis factor CHEMBL1825	IC50	4.97	4.97	10800.0	1
Unchecked CHEMBL612545	IC50	4.97	4.97	10770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	10600.0	nM	4.97	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
Tumor necrosis factor	IC50	=	10800.0	nM	4.97	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	10600.0	nM	4.97	Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in...	22003428
Unchecked	IC50	=	10770.0	nM	4.97	Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs...	22003428

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