Compound Detail

CHEMBL1426966

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Cc1ccc(CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1426966
Phase	Preclinical
Structure Type	MOL
InChI Key	IGLLWSDXUQFYMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

4.32

ALogP

HBA

HBD

69.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.26

EC50 2 meas. best 5.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	5.26	5.26	5500.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	5.16	5.16	6900.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.12	5.12	7620.0	1
Tumor necrosis factor CHEMBL1825	IC50	5.09	5.09	8200.0	1
HEK293 CHEMBL614818	EC50	5.03	5.03	9386.0	1
HEK293 CHEMBL614818	IC50	4.89	4.89	12853.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	4.88	4.88	13200.0	1
Phospholipase A2 CHEMBL4426	IC50	4.67	4.67	21200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	5500.0	nM	5.26	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	6900.0	nM	5.16	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of...	-
Cysteine protease ATG4B	IC50	=	7620.0	nM	5.12	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Tumor necrosis factor	IC50	=	8200.0	nM	5.09	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
HEK293	EC50	=	9386.0	nM	5.03	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	12853.0	nM	4.89	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	13200.0	nM	4.88	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Phospholipase A2	IC50	=	21200.0	nM	4.67	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-

Data from ChEMBL 36 via Core Engine