Literature summary for 1.14.14.14 extracted from

Roleira, F.M.F.; Varela, C.; Amaral, C.; Costa, S.C.; Correia-da-Silva, G.; Moraca, F.; Costa, G.; Alcaro, S.; Teixeira, N.A.A.; Tavares da Silva, E.J.
C-6alpha- vs C-7alpha-substituted steroidal aromatase inhibitors which is better? synthesis, biochemical evaluation, docking studies, and structure-activity relationships (2019), J. Med. Chem., 62, 3636-3657 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
6alpha-allylandrost-4-ene-3,17-dione	-	Homo sapiens
6alpha-allylandrosta-1,4-diene-3,17-dione	competitive, irreversible, at 0.010 mM 99.2% inhibition of activity in MCF-7aro cells	Homo sapiens
6alpha-methylandrost-4-en-17-one	-	Homo sapiens
6alpha-methylandrost-4-ene-3,17-dione	competitive, reversible, at 0.010 mM 98.5% inhibition of activity in MCF-7aro cells	Homo sapiens
7alpha-allyl-4-hydroxyandrost-4-ene-3,17-dione	-	Homo sapiens
exemestane	-	Homo sapiens
formestane	-	Homo sapiens
additional information	for modification of androstane inhibotrs, position C-6alpha is better to functionalize than C-7alpha, except when there is a C-4 substituent simultaneously	Homo sapiens

Localization

Localization	Comment	Organism	GeneOntology No.	Textmining
microsome	-	Homo sapiens	-	-

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	P11511	-	-

Source Tissue

Source Tissue	Comment	Organism	Textmining
placenta	-	Homo sapiens	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
androst-4-ene-3,17-dione + 3 O2 + 3 reduced flavoproteins	-	Homo sapiens	estrone + formate + 4 H2O + 3 oxidized flavoproteins	-	?

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.000023	-	6alpha-allylandrosta-1,4-diene-3,17-dione	pH 7.4, 37°C	Homo sapiens
0.000025	-	6alpha-methylandrost-4-ene-3,17-dione	pH 7.4, 37°C	Homo sapiens

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.000042	-	pH 7.4, 37°C	Homo sapiens	formestane
0.00005	-	pH 7.4, 37°C	Homo sapiens	exemestane
0.000055	-	pH 7.4, 37°C	Homo sapiens	6alpha-allylandrosta-1,4-diene-3,17-dione
0.00006	-	pH 7.4, 37°C	Homo sapiens	6alpha-methylandrost-4-ene-3,17-dione
0.000105	-	pH 7.4, 37°C	Homo sapiens	6alpha-allylandrost-4-ene-3,17-dione
0.00011	-	pH 7.4, 37°C	Homo sapiens	7alpha-allyl-4-hydroxyandrost-4-ene-3,17-dione
0.00017	-	pH 7.4, 37°C	Homo sapiens	6alpha-methylandrost-4-en-17-one

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Release 2023.1 (January 2023)