4,4'-DIMETHOXYCHALCONE

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Search structure


Synonyms	4,4'-Dimethoxychalcone
Molecule Category	Free-form
UNII	8KJ379G3P2
EPA CompTox	DTXSID001311791
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure


InChI Key	HDXVSZWKIHQDES-LFYBBSHMSA-N
Smiles	COc1ccc(\C=C\C(=O)c2ccc(OC)cc2)cc1
InChI	InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H16O3
Molecular Weight	268.31
AlogP	3.67
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	35.53
Heavy Atoms	20.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor	-	15.39	-	-	-
Surface antigen	-	15.39	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	15.39	-	-	-
Mus musculus	-	-	-	-	87.5
Rattus norvegicus	-	-	-	-	72.9

Cross References

Resources	Reference
CAS NUMBER	41564-67-4
ChEMBL	CHEMBL138314
FDA SRS	8KJ379G3P2
PubChem	5377817
SureChEMBL	SCHEMBL978242
ZINC	ZINC03894525

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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Last update: Monday, 3 November 2025