structuralgenomicsconsortium / cnp21-chikvhelicase-asinex

An SGC Open Chemistry Networks Project (number 21) dedicated to finding hits vs CHIKV nsp2 helicase based on a HTS of a Asinex library.

CNP21-CHIKVhelicase-Asinex

An SGC Open Chemistry Networks Project (number 21) dedicated to finding hits vs CHIKV nsp2 helicase based on a high throughput screening of Asinex library.

You contribute synthetic chemistry and in return the SGC offers biology. Together we can generate tool compounds to understand biology and validate drug targets to help cure disease. Everything is open, with all content governed by a CC-BY-4.0 licence.

If this sounds interesting, and you agree to the simple RULES, you can get started.

For the science background, head to the wiki or check out the living paper that is being written here.

For answers to all the questions you have, go to the FAQs.

If you'd like to contact someone to talk about contributing, then write something in an Issue (see the tab above), which is a good way to communicate openly. (Issues describe what currently needs doing and act as a discussion forum - you need a Github account but it's super easy and not spammy. There's also an email address ([email protected]) you can use to ask questions. You can read more about all this in the "How To" Area

Some humans involved in this CNP:
Professor Matthew Todd, University College London. Head of Chemistry Networks at the SGC (medchem) @mattodd
Dr Álvaro Magalhães, University College London (synthetic chemistry) @alvaro-magalhaes
Dr Anwar Hossain, University of North Carolina @ahsgc

Pharma Champion: Vacant.
The Sir James Murray Student Champion: vacant

Other Contributors To Date:

Potential Contributors

You can see other contributors in the Issues (tab above).

The licence for the content of this project is, unless otherwise stated, and as for all OCN projects, CC-BY-4.0. This means you can do whatever you like with the project content, including making money, provided you cite the project.

This project is part of the SGC's Open Chemistry Networks initiative.

cnp21-chikvhelicase-asinex's Issues

Target molecules being worked at UCL - April 2024

Based on SAR revealed on the HTS - see here. The following molecules were either purchased or are being made in our lab.

Compounds purchased:

• OC(CSC1=NN=C(N1C2=CC=CC=C2)COC3=CC=CC=C3)=O
• OC(CSC1=NN=C(N1C2=CC=CC=C2)COC3=C(C)C=CC=C3)=O
• OC(CSC1=NN=C(N1C2=CC=CC=C2)COC3=C(C)C=CC=C3C)=O
• NC(CSC1=NN=C(N1C2=CC=CC=C2)COC3=C4C(C=CC=C4)=CC=C3)=O
• NC(CSC1=NN=C(N1C2=CC=CC=C2)C3OC4=C(OC3)C=CC=C4)=O
• OC(CSC1=NN=C(N1C2=CC=C(OC)C=C2)COC3=CC=CC=C3)=O
• OC(CSC1=NN=C(N1C2=CC=C(Br)C=C2)COC3=CC=CC=C3)=O

Compounds being made:

• NC(COC1=NN=C(N1C2=C(C)C=CC(C)=C2)COC3=C4C(C=CC=C4)=CC=C3)=O
• NC(CSC1=NN=C(N1C2=CC=CC=C2)COC3=CC=CC=C3)=O
• O=C(NC1CCNCC1)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=CC=C4

Triage of Asinex HTS to give shortlist of compounds for purchase and evaluation

Nov 30th 2023.
@toluene44 forwarded the results of the Asinex HTS on CHIKV Nsp2 helicase. He calculated the statistical cutoff to be 36 %inhib (average plus 3 x STDEV) which gave 186 hits, ignoring compounds with less than -100 %inhibition.

@alvaro-magalhaes then selected 50 diverse compounds for purchase:

CHIKV-nsp2-helicase-Asinex-Selected-Alvaro.xlsx

These were tweaked based on compounds already ordered/evaluated by the group, leaving the following list that were purchased (Dec 2023):

@alvaro-magalhaes please add the final list here.