Compound Detail

CHEMBL2013139

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COc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2013139
Phase	Preclinical
Structure Type	MOL
InChI Key	IECVLMVZGCYCSZ-FMIVXFBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.3

MW (Da)

3.61

ALogP

HBA

HBD

44.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	2
SGC-7901 CHEMBL614909	IC50	4.88	4.88	13080.0	1
HT-29 CHEMBL384	IC50	4.38	4.38	41740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of LPS-induced IL-6 secretion in mouse primary peritoneal macrophages...	36399795
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of LPS-induced TNF-alpha secretion in mouse primary peritoneal macrop...	36399795
SGC-7901	IC50	=	13080.0	nM	4.88	Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay	-
HT-29	IC50	=	41740.0	nM	4.38	Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay	-

PubMed	DOI	Target Context	# Activities
21988173	10.1021/jm200946h	RAW264.7	2
36399795	10.1021/acs.jmedchem.2c01082	Unchecked	2
-	10.1007/s00044-011-9549-9	HT-29	1
-	10.1007/s00044-011-9549-9	SGC-7901	1
35278752	10.1016/j.ejmech.2022.114244	Toxoplasma gondii	1
38913701	10.1021/acs.jmedchem.4c00202	Lymphocyte antigen 96	1

Data from ChEMBL 36 via Core Engine