CHEMBL data from InChi Keys input

Groups Cheminformatics
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Does anybody know how I can get ChEMBL id’s from input of InChI Keys and then look up bioactivities for a list of these compounds?

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Hi @David_G,
I tend to use a local version of ChEMBL postgreSQL and query it. Anyway, if you don’t want to download and install a local version of ChEMBL DB on your machine, you may want to use their web service as explained here.
The request URI to retrieve activity data starting from an InChI key (here “BSYNRYMUTXBXSQ-UHFFFAOYSA-N”) should be the following:

https://www.ebi.ac.uk/chembl/api/data/activity/search?q=BSYNRYMUTXBXSQ-UHFFFAOYSA-N

I hope it helps.
Cheers,
Gio

1 Like
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Hi @gcincilla

Thank you for your help and the information. This looks exactly what I need!

Cheers
David

1 Like
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Thank you @David_G, I’m glad this helps you. Perhaps you could mark the thread as solved if the answer helped you. Thanks

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