Compound Detail

CHEMBL1370183

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CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1370183
Phase	Preclinical
Structure Type	MOL
InChI Key	IDXNXDWQRWNZQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.8

MW (Da)

3.82

ALogP

HBA

HBD

60.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.37

EC50 1 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.37	5.37	4296.5	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	5.24	5.24	5780.0	1
Tumor necrosis factor CHEMBL1825	IC50	5.21	5.21	6240.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	5.15	5.15	7010.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	4.91	4.78	12200.0	2
HEK293 CHEMBL614818	EC50	4.91	4.91	12200.0	1
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.37	4.37	42300.0	1
Runt-related transcription factor 1/Core-binding factor subunit beta CHEMBL2093862	IC50	4.36	4.36	43600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 35	IC50	=	4296.5	nM	5.37	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	5780.0	nM	5.24	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
Tumor necrosis factor	IC50	=	6240.0	nM	5.21	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	7010.0	nM	5.15	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of...	-
HEK293	EC50	=	12200.0	nM	4.91	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Hexokinase HKDC1	IC50	=	12200.0	nM	4.91	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Hexokinase HKDC1	IC50	=	22200.0	nM	4.65	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
C-C chemokine receptor type 6	IC50	=	42300.0	nM	4.37	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th...	-
Runt-related transcription factor 1/Core-binding factor subunit beta	IC50	=	43600.0	nM	4.36	PUBCHEM_BIOASSAY: Identification of compounds inhibiting the binding between the...	-

Data from ChEMBL 36 via Core Engine