Chemical Summary and PfATP4-resistant Strain Data from Chase Smith

[mattodd]

Further to the metabolic liability spreadsheet that @cdsouthan shared in OpenSourceMalaria/OSM_To_Do_List#552, Chase also kindly forwarded (on Sept 30th - see what happens with email?) two other datasets, attached and posted here. Chase's ELN is currently read-only.

Files backed up here.

The first sheet contains activity of four of the MCPHS samples vs. PfATP4-resistant mutants. The codes are given, and the corresponding structures can be seen in the second sheet, which is a very nice summary of all the compounds the MCPHS group have made, along with spectroscopic data and relevant ELN links (i.e. all of the info is available anyway - this is just a summary).

The upshot: reduced efficacy against PfATP4 resistant mutants, as for NITD609. i.e. black lines distinct from colored lines. i.e. most probably a shared mechanism of action.

(As an aside, notice how "PfATP4 resistance" absolutely does not mean "resistance" but more "statistically significantly reduced efficacy".)

Residual:
a) We need to ask Chase for details of the people who performed the analysis (at the Broad) and the nature of the assay, if we don't have all this already (can't see it in the ELN).
b) I note that Chase's students recently presented a poster on their work. It'd be very good if that could be uploaded somewhere - we need to ask for that too.
c) I will insert a link to this in the Series 4 paper OpenSourceMalaria/OSM_To_Do_List#532 Done.

PfATP4_mutantsummary_MCPHS.pdf
Series4Paper.xlsx

[MedChemProf]

@mattodd I just posted a copy of poster on Slack channel since GitHub not supporting PDFs.