Compound Detail

CHEMBL1468181

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CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1468181
Phase	Preclinical
Structure Type	MOL
InChI Key	DOBZEONUUACQKA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

2.86

ALogP

HBA

HBD

77.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.64

EC50 2 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	7.4	7.4	40.0	1
Unchecked CHEMBL612545	IC50	6.64	5.5925	230.0	4
Krueppel-like factor 5 CHEMBL1293249	IC50	6.57	6.57	270.2	1
Tumor necrosis factor CHEMBL1825	IC50	6.02	6.02	952.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	5.7	5.7	2000.0	1
HEK293 CHEMBL614818	EC50	5.56	5.56	2730.0	1
HEK293 CHEMBL614818	IC50	5.52	5.52	3044.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	40.0	nM	7.4	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	IC50	=	230.0	nM	6.64	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Krueppel-like factor 5	IC50	=	270.17	nM	6.57	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	IC50	=	880.0	nM	6.06	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Tumor necrosis factor	IC50	=	952.0	nM	6.02	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	2000.0	nM	5.7	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
HEK293	EC50	=	2730.0	nM	5.56	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	3044.0	nM	5.52	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	IC50	=	9450.0	nM	5.03	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	23136.0	nM	4.64	PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do...	-

Data from ChEMBL 36 via Core Engine