Supek_EtAl_EurJMedChem2012_crown_ethers_antitumor_antibacterial_QSAR_dataset.xlsx (616.4 kB)

LogP is a principal determinant of antitumor and antibacterial activity in 18-crown-6 ethers - QSAR dataset

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posted on 2014-12-26, 16:25 authored by Fran SupekFran Supek

This QSAR data set includes 25 chemical compounds with measured in vitro biological activity against three human cancer cell lines: SW620 (colon), MCF-7 (breast) and H460 (lung).

In addition to the antitumor effects, we measured differential bacteriostatic activity against Bacillus subtilis. (in contrast, Escherichia coli was almost fully resistant to all tested molecules in our experiments).

All compounds are crown ethers, derivatives of 18-crown-6 (including oxa and aza-crowns), frequently carrying adamantane or other hydrophobic substituents. 18-C-6 are known to shuttle potassium ions across biological membranes.

The molecular descriptors were computed using the E-Dragon online service.