Compound Detail

CHEMBL242529

CONIFERYL ALDEHYDE

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COc1cc(/C=C/C=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL242529
Name	CONIFERYL ALDEHYDE
Phase	Preclinical
Structure Type	MOL
InChI Key	DKZBBWMURDFHNE-NSCUHMNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

178.2

MW (Da)

1.61

ALogP

HBA

HBD

46.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 11 meas. best 4.94

EC50 1 meas. best 5.04

Ki 1 meas. best 4.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.04	5.04	9030.0	1
Unchecked CHEMBL612545	IC50	4.94	4.94	11600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.82	4.6367	15300.0	3
A549 CHEMBL392	IC50	4.67	4.45	21180.0	2
LoVo CHEMBL614721	IC50	4.64	4.64	23000.0	1
SK-MEL-28 CHEMBL614919	IC50	4.48	4.48	33000.0	1
PC-3 CHEMBL390	IC50	4.46	4.46	35000.0	1
No relevant target CHEMBL2362975	IC50	4.19	4.19	64600.0	1
Xanthine dehydrogenase/oxidase CHEMBL1929	Ki	4.03	4.03	93880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	9030.0	nM	5.04	Induction of cell surface translocation of MR1 in human HeLa overexpressing MR1 ...	37638616
Unchecked	IC50	=	11600.0	nM	4.94	Inhibition of 5-OR-RU induced activation of mouse TG40 cells transfected with MA...	37638616
NON-PROTEIN TARGET	IC50	=	15300.0	nM	4.82	Antimelanogenic activity in theophylline-stimulated mouse B16-4A5 cells assessed...	27756508
A549	IC50	=	21180.0	nM	4.67	Anticancer activity against human A549 cells by SRB assay	21420296
LoVo	IC50	=	23000.0	nM	4.64	Cytotoxicity against human LoVo cells after 72 hrs by MTT assay	21696954
NON-PROTEIN TARGET	IC50	=	28000.0	nM	4.55	Cytotoxicity against human U373 cells after 72 hrs by MTT assay	21696954
NON-PROTEIN TARGET	IC50	=	29000.0	nM	4.54	Cytotoxicity against human OE21 cells after 72 hrs by MTT assay	21696954
SK-MEL-28	IC50	=	33000.0	nM	4.48	Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay	21696954
PC-3	IC50	=	35000.0	nM	4.46	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	21696954
A549	IC50	=	59000.0	nM	4.23	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21696954
No relevant target	IC50	=	64600.0	nM	4.19	DPPH radical scavenging activity	17448664
Xanthine dehydrogenase/oxidase	Ki	=	93880.0	nM	4.03	Inhibition of xanthine oxidase	19800788

PubMed	DOI	Target Context	# Activities
28737916	10.1021/acs.jnatprod.7b00126	Heat shock factor protein 1	18
28737916	10.1021/acs.jnatprod.7b00126	Mus musculus	11
28737916	10.1021/acs.jnatprod.7b00126	L132	10
37638616	10.1021/acs.jmedchem.3c01122	Unchecked	7
28737916	10.1021/acs.jnatprod.7b00126	MEF	6
20189399	10.1016/j.bmc.2010.01.046	Tyrosinase	5
27756508	10.1016/j.bmc.2016.10.001	NON-PROTEIN TARGET	5
18517185	10.1021/jm800221g	No relevant target	4
27756508	10.1016/j.bmc.2016.10.001	Mus musculus	4
20189399	10.1016/j.bmc.2010.01.046	Unchecked	4
20189399	10.1016/j.bmc.2010.01.046	ADMET	4
21696954	10.1016/j.bmcl.2011.05.089	NON-PROTEIN TARGET	4
12696928	10.1021/jf026083f	Fusarium verticillioides	4
27756508	10.1016/j.bmc.2016.10.001	Mushroom tyrosinase	4
22677314	10.1016/j.bmcl.2012.05.051	Xanthine dehydrogenase/oxidase	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	SK-N-SH	2
21106458	10.1016/j.bmcl.2010.09.024	A549	2
28254698	10.1016/j.ejmech.2017.02.054	Unchecked	2

Data from ChEMBL 36 via Core Engine