TY - DATA T1 - LogP is a principal determinant of antitumor and antibacterial activity in 18-crown-6 ethers - QSAR dataset PY - 2014/12/26 AU - Fran Supek UR - https://figshare.com/articles/dataset/LogP_is_a_principal_determinant_of_antitumor_and_antibacterial_activity_in_18_crown_6_ethers_QSAR_dataset/1279414 DO - 10.6084/m9.figshare.1279414.v1 L4 - https://ndownloader.figshare.com/files/1854999 KW - cancer cell lines KW - crown ethers KW - lariat ethers KW - qsar KW - potassium transport KW - ionophore KW - membrane channel KW - antitumor KW - antiproliferative KW - bacteriostatic KW - Bacillus subtilis KW - 18-crown-6 KW - aza-crown KW - sw620 KW - mcf-7 KW - h460 KW - antibacterial KW - Organic Chemistry KW - Supramolecular Chemistry KW - Cheminformatics KW - Pharmacology N2 - 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.   ER -