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OpenSourceMalaria / Series4

Repository for Series 4 of the Open Source Malaria Consortium
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April 2018 Dundee Potency Results #56

Closed david1597 closed 5 years ago

david1597 commented 6 years ago

At least two repeats for each compound have now been run. I'm starting a new issue for these results here as the original thread is now at 60 comments and overcrowded with a number of discussions.

Averaged values are indicated in the figure. Individual repeat values are tabulated below that. Some compounds have significantly different values for the two repeats, eg. OSM-S-486 at 1.92 and 0.38 µM. It is likely that further repeats will be performed for these select compounds.

april dundee results

MMV number OSM number Internal number Potency 1 Potency 2 Potency 3 Potency 4 Average
MMV1579341 OSM-S-525 MK035-2 0.087 0.167     0.13
MMV1580421 OSM-S-532 DGS 33-1 0.03 0.088     0.06
MMV1580422 OSM-S-533 DGS 32-1 0.347 0.416     0.38
MMV1580423 OSM-S-535 EGT 306-1 9.285 7.845     8.57
MMV1580424 OSM-S-536 EGT 307-1 10.26 23.01     16.64
MMV1580426 OSM-S-538 EGT 311-1 1.418 3.108     2.26
MMV1580425 OSM-S-537 EGT 308-1 5.65 14.32     9.99
MMV1580427 OSM-S-542 MK031-2a >25.11 >25.11     >25
MMV1580428 OSM-S-543 MK031-2b >25.11 18.5     18.50
MMV1580429 OSM-S-544 MK055-1 >25.11 >25.11     >25
MMV1580430 OSM-S-545 MK062-1 6.835 7.214     7.02
MMV1580431 OSM-S-546 MK063-1 0.522 0.346     0.43
MMV1580432 OSM-S-547 MK064-1 4.699 5.195     4.95
MMV1580433 OSM-S-548 MK065-1 0.031 0.059     0.05
MMV1580434 OSM-S-549 MK067-1 1.538 4.063     2.80
MMV1580435 OSM-S-550 MK068-1 0.035 0.253     0.14
MMV1580436 OSM-S-551 MK069-1 >25.11 >25.11     >25
MMV1580439 OSM-S-557 MK074-1 0.036 0.101     0.07
MMV1580438 OSM-S-553 MK053-1 0.351 1.601     0.98
MMV1580440 OSM-S-486 DGS 51-2 1.92 0.379     1.15
MMV1580441 OSM-S-554 EGT 324-1 >25.11 >25.11     >25
MMV1580442 OSM-S-555 EGT 325-1 >25.11 >25.11     >25
MFernflower commented 6 years ago

Do you think the RHS para-alkyl series is worth pursuing? Perhaps p-methyl and p-isopropyl? if the required boronic acids are in lab stock? @david1597

david1597 commented 6 years ago

@MFernflower No, at least not those exact compounds. clogP is predicted at 4.9 and 5.9 (ChemDraw) respectively. Preference is that any future compounds we make in that series offer an improvement in terms of the other parameters - above potency - that we're looking at.

Any further discussion for future compounds relating to that RHS can go in a new issue otherwise this issue will end up like the previous 60 comment monster we had previously.

mattodd commented 6 years ago

Agreed. Thanks for posting @david1597 . For completeness could you please post the Chemdraw and pic files somewhere, either on GH in this repo or on your ELN? Saves people re-drawing. Once we incorporate into the wiki and into forward analog planning we can close this issue, but these data need to be considered first. Will include the actives in my talk here tomorrow, to see what the medchem crowd here in Ljubljana say.

mattodd commented 5 years ago

Assigning to @edwintse to fold these data into the wiki as part of S4 paper preparations. All relevant chemdraws should be available for editing.

edwintse commented 5 years ago

Closing. Compounds folded into the wiki.