an interesting question, indeed. Did you read already the following papers?
Monteiro J, Alves M, Oliveira P, Silva B. Structure-Bioactivity Relationships of Methylxanthines: Trying to Make Sense of All the Promises and the Drawbacks. Molecules. 2016 Jul 27;21(8). pii: E974. doi: 10.3390/molecules21080974
Amigo-Benavent M, Wang S, Mateos R, et al. Antiproliferative and cytotoxic effects of green coffee and yerba mate extracts, their main hydroxycinnamic acids, methylxanthine and metabolites in different human cell lines.Food Chem Toxicol. 2017 May 12;106(Pt A):125-138. doi: 10.1016/j.fct.2017.05.019.
Kalthoff S, Ehmer U, Freiberg N, et al. Coffee induces expression of glucuro-nosyltransferases by the aryl hydrocarbon receptor and Nrf2 in liver and stomach. Gastroenterology. 2010;139:1699-710, 1710.e1-2. doi: 10.1053/j.gastro.2010.06.048
Merighi S, Benini A, Mirandola P et al. Caffeine inhibits adenosine-induced accumulation of hypoxia-inducible factor-1alpha, vascular endothelial growth factor… human colon cancer cells.Mol Pharmacol. 2007 Aug;72(2):395-406.
Lentini et al. Protein-polyamine conjugates by transglutaminase 2 as potential markers for antineoplastic screening of natural compounds. Amino Acids 2009, 36:708-9. Doi: 10.1007/s00726-008-0157-z