Compound Detail

CHEMBL1599782

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CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1599782
Phase	Preclinical
Structure Type	MOL
InChI Key	NGHIXHSWJOSUST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

5.04

ALogP

HBA

HBD

94.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.15

EC50 2 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	5.23	5.23	5860.0	1
HEK293 CHEMBL614818	EC50	5.16	5.16	6898.0	1
HEK293 CHEMBL614818	IC50	5.15	5.01	7123.0	2
Tumor necrosis factor CHEMBL1825	IC50	4.96	4.96	11100.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	4.92	4.92	12000.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	4.82	4.82	15200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	5860.0	nM	5.23	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	EC50	=	6898.0	nM	5.16	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	7123.0	nM	5.15	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Tumor necrosis factor	IC50	=	11100.0	nM	4.96	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	12000.0	nM	4.92	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of...	-
HEK293	IC50	=	13408.49	nM	4.87	PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	15200.0	nM	4.82	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-

Data from ChEMBL 36 via Core Engine