Compound Detail

CHEMBL1364793

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CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2CC1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1364793
Phase	Preclinical
Structure Type	MOL
InChI Key	OMBBTEAXQJIANI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

2.79

ALogP

HBA

HBD

104.1

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.81

EC50 1 meas. best 5.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	5.81	5.81	1550.0	1
HEK293 CHEMBL614818	EC50	5.78	5.78	1670.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	5.73	5.7033	1870.0	3
HEK293 CHEMBL614818	IC50	5.5	5.425	3160.0	2
Tumor necrosis factor CHEMBL1825	IC50	5.39	5.35	4090.0	2
Unchecked CHEMBL612545	IC50	5.31	5.31	4920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	1550.0	nM	5.81	Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in...	22003428
HEK293	EC50	=	1670.0	nM	5.78	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	1870.0	nM	5.73	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	1870.0	nM	5.73	Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in...	22003428
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	2240.0	nM	5.65	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
HEK293	IC50	=	3160.0	nM	5.5	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
Tumor necrosis factor	IC50	=	4090.0	nM	5.39	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
HEK293	IC50	=	4463.0	nM	5.35	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Tumor necrosis factor	IC50	=	4880.0	nM	5.31	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
Unchecked	IC50	=	4920.0	nM	5.31	Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs...	22003428

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

Data from ChEMBL 36 via Core Engine