EcoDrugPlus


Synonyms	4-hydroxy-n-desmethyltamoxifen Endoxifen N-desmethyl-4-hydroxytamoxifen NSC-749798 Z-endoxifen
Status
Molecule Category	Free-form
UNII	46AF8680RC
EPA CompTox	DTXSID80149880


InChI Key	MHJBZVSGOZTKRH-IZHYLOQSSA-N
Smiles	CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChI	InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-

Property Name	Value
Molecular Formula	C25H27NO2
Molecular Weight	373.5
AlogP	5.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	41.49
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	28.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1	-	-	-	-	11-58
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1	-	30	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	30-100	-	-	11-58

Resources	Reference
ChEBI	80555
ChEMBL	CHEMBL1093458
FDA SRS	46AF8680RC
Human Metabolome Database	HMDB0060666
Guide to Pharmacology	10203
KEGG	C16547
PDB	9XY
PharmGKB	PA166124478
PubChem	10090750
SureChEMBL	SCHEMBL10107920
ZINC	ZINC000022056306

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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