Compound Detail

CHEMBL286796

ETHYL FERULATE

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CCOC(=O)/C=C/c1ccc(O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL286796
Name	ETHYL FERULATE
Phase	Preclinical
Structure Type	MOL
InChI Key	ATJVZXXHKSYELS-FNORWQNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

222.2

MW (Da)

1.98

ALogP

HBA

HBD

55.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 14 meas. best 5.67

Ki 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.67	5.67	2130.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.17	5.17	6700.0	1
A549 CHEMBL392	IC50	4.9	4.9	12500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.6	4.5325	24900.0	4
NCI-H1792 CHEMBL1075525	IC50	4.59	4.59	25600.0	1
HOP-62 CHEMBL614643	IC50	4.57	4.57	26800.0	1
NCI-H460 CHEMBL396	IC50	4.54	4.54	29100.0	1
NCI-H157 CHEMBL614783	IC50	4.49	4.49	32300.0	1
NCI-H1299 CHEMBL612255	IC50	4.43	4.43	36800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	2130.0	nM	5.67	Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay	22954735
Amine oxidase [flavin-containing] B	IC50	=	6700.0	nM	5.17	Inhibition of MAOB	19321235
A549	IC50	=	12500.0	nM	4.9	Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay	22954735
NON-PROTEIN TARGET	IC50	=	24900.0	nM	4.6	Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay	22954735
NCI-H1792	IC50	=	25600.0	nM	4.59	Cytotoxicity against human NCI-H1792 cells after 72 hrs by alamar blue assay	22954735
HOP-62	IC50	=	26800.0	nM	4.57	Cytotoxicity against human HOP62 cells after 72 hrs by alamar blue assay	22954735
NON-PROTEIN TARGET	IC50	=	28100.0	nM	4.55	Cytotoxicity against human H266 cells after 72 hrs by alamar blue assay	22954735
NCI-H460	IC50	=	29100.0	nM	4.54	Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay	22954735
NON-PROTEIN TARGET	IC50	=	32000.0	nM	4.5	Cytotoxicity against human 292G cells after 72 hrs by alamar blue assay	22954735
NCI-H157	IC50	=	32300.0	nM	4.49	Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay	22954735
NON-PROTEIN TARGET	IC50	=	33400.0	nM	4.48	Cytotoxicity against human M4E cells after 72 hrs by alamar blue assay	22954735
NCI-H1299	IC50	=	36800.0	nM	4.43	Cytotoxicity against human NCI-H1299 cells after 72 hrs by alamar blue assay	22954735

PubMed	DOI	Target Context	# Activities
26790041	10.1021/acs.jnatprod.5b00880	No relevant target	14
-	10.1039/C4MD00022F	NON-PROTEIN TARGET	5
22954735	10.1016/j.bmcl.2012.08.038	NON-PROTEIN TARGET	4
19058883	10.1016/j.ejmech.2008.10.027	No relevant target	3
21106458	10.1016/j.bmcl.2010.09.024	SK-N-SH	2
-	10.1007/s00044-011-9713-2	NON-PROTEIN TARGET	2
28810189	10.1016/j.ejmech.2017.07.058	Amyloid-beta precursor protein	2
28254698	10.1016/j.ejmech.2017.02.054	Unchecked	2
10888327	10.1016/s0960-894x(00)00252-3	HL-60	2
28810189	10.1016/j.ejmech.2017.07.058	Glycogen synthase kinase-3 beta	2
21106458	10.1016/j.bmcl.2010.09.024	HeLa	2
21106458	10.1016/j.bmcl.2010.09.024	MCF7	2
21106458	10.1016/j.bmcl.2010.09.024	A549	2
22954735	10.1016/j.bmcl.2012.08.038	A549	1
22954735	10.1016/j.bmcl.2012.08.038	NCI-H1792	1
22954735	10.1016/j.bmcl.2012.08.038	HOP-62	1
22954735	10.1016/j.bmcl.2012.08.038	NCI-H460	1
22954735	10.1016/j.bmcl.2012.08.038	NCI-H157	1
28810189	10.1016/j.ejmech.2017.07.058	Protein-glutamine gamma-glutamyltransferase	1
21237663	10.1016/j.bmc.2010.12.039	Lactoylglutathione lyase	1

Data from ChEMBL 36 via Core Engine