Following my matching up structures with their in vitro/in vivo data and LogD data, this is an update on my preliminary SAR for our compounds so far.
I tried to further categorise our 151 screened Fen analogues compounds. I used the initial in vitro leads from our first scree as a starting point and also consider our most recent in vivo hits.
Hits from initial Fen analogue screen:
Motifs simplified from most recent in vivo screen:
Top row box is selected in vivo compounds. Of these, compounds A, B, C and D are also our top hits from the initial in vitro screen. A, B and C has favourable in vivo efficacy, and D does not. Compound E is a new in vivo lead, not previously found as a promising lead in our initial in vitro screen.
Second row box is me trying to simplify the in vivo leads to motifs so that I can go and look through all the in vitro screened MYOS compounds to compare and contrast. Lead A gives motif 1, Leads B and C give motif 2, Lead D gives motif 3 and Lead E gives motif 4.
Bottom row box is the related motifs I saw when I reviewed all the in vitro screened MYOS compounds
For each of the motifs 1–4, I went and searched for related MYOS compounds that we screened so far. I separated them into LogD <2.5 and LogD >2.5, as well as Growth @ 100 uM of <20%, between 20–80% and > 80%. I managed to do Motifs 1 and 2, but still am working on motifs 3 and 4
Note: For in vitro, smaller number = better, for in vivo, larger number = better.
This work follows #48
Following my matching up structures with their in vitro/in vivo data and LogD data, this is an update on my preliminary SAR for our compounds so far.
I tried to further categorise our 151 screened Fen analogues compounds. I used the initial in vitro leads from our first scree as a starting point and also consider our most recent in vivo hits.
Hits from initial Fen analogue screen:
Motifs simplified from most recent in vivo screen:
Top row box is selected in vivo compounds. Of these, compounds A, B, C and D are also our top hits from the initial in vitro screen. A, B and C has favourable in vivo efficacy, and D does not. Compound E is a new in vivo lead, not previously found as a promising lead in our initial in vitro screen.
Second row box is me trying to simplify the in vivo leads to motifs so that I can go and look through all the in vitro screened MYOS compounds to compare and contrast. Lead A gives motif 1, Leads B and C give motif 2, Lead D gives motif 3 and Lead E gives motif 4.
Bottom row box is the related motifs I saw when I reviewed all the in vitro screened MYOS compounds
For each of the motifs 1–4, I went and searched for related MYOS compounds that we screened so far. I separated them into LogD <2.5 and LogD >2.5, as well as Growth @ 100 uM of <20%, between 20–80% and > 80%. I managed to do Motifs 1 and 2, but still am working on motifs 3 and 4
Note: For in vitro, smaller number = better, for in vivo, larger number = better.
Raw ChemDraw files of compounds before categorisation: Reintepret.zip By Initial Lead.zip