ENDOXIFEN

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Search structure


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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


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-

Physicochemical Descriptors

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

Assay Description	Organism	Bioactivity	Reference
Inhibition of PKC at 0.025 mM after 90 mins by ELISA	None	12.0 %
Inhibition of PKC at 0.2 mM after 90 mins by ELISA	None	78.0 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	86.1 %
Inhibition of recombinant human aromatase at 100 uM preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence method	Homo sapiens	11.0 %
Inhibition of recombinant human aromatase at 200 uM preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence method	Homo sapiens	58.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	5.898 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.26 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.26 %
Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader	Homo sapiens	30.0 nM
Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability after 72 hrs by cell counter method	Homo sapiens	100.0 nM

Related Entries

Cross References

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

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).