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. Author manuscript; available in PMC: 2024 Aug 5.
Published in final edited form as: Mol Inform. 2023 Nov 14;43(1):e202300262. doi: 10.1002/minf.202300262

TABLE 3.

Overview of active compounds and their labels used in the manuscript.

Label Teams Predicted target Exp. target KD [μM] Protease activity? IC50 [μM] Nsp5 X-ray structure Viral reduction?
S-1 kyuken Ace2/S PPI S > 15 - no
S-2 deeplab S S > 172 - no
S-3 kyuken Ace2/S PPI S > 30 - no**
Nsp5–1 jku Nsp5 Nsp5 - yes 642±204 yes no**
Nsp5–2 covid19ddc Nsp12 Nsp5 - yes 40±7 - minor
Nsp5–3 kyuken Ace2/S PPI Nsp5 - yes 37±6 - Yes (IC50 9.41 μM; CC50=(19.16 μM)
Nsp5–4 virtualflow Nsp12, TMPRSS2 Nsp5 - yes 145±25 - minor
Nsp5–5 cermn TMPRSS2 Nsp5 - yes 59±10 - minor
Nsp5–6## ai4science TMPRSS2 Nsp5 - yes 68±11 - no
Nsp5–7 jku Nsp5 Nsp5 - no - yes -
Nsp5–8 jku Nsp5 Nsp5 - no - yes -
Nsp5–9 jku Nsp5 Nsp5 - no - yes -
Nsp5–10 jku Nsp5 Nsp5 - no - yes -
Nsp5–11 jku Nsp5 Nsp5 - no - yes -
Nsp5–12## jku Nsp5 Nsp5 - no - yes -
Nsp5–13## jku Nsp5 Nsp5 - no - yes -
Nsp5–14 jku, aiwinter Nsp5 Nsp5 - no - yes -
Nsp5–15 jku Nsp5 Nsp5 - no - yes -
Nsp5–16## jku Nsp5 Nsp5 - no - yes -
Nsp5–17 jku Nsp5 Nsp5 - no - yes -
Nsp5–18 jku Nsp5 Nsp5 - no - yes -
Nsp5–19 jku Nsp5 Nsp5 - no - yes -
Nsp3–1 way2drug Nsp3 Nsp3 26.7# yes - - no
Nsp3–2 kyuken Nsp3 Nsp3* - no - yes no**
Nsp3–3 kyuken Nsp3 Nsp3* - no - yes -
Nsp12–1## covid19ddc Nsp12 Nsp12 > 39 - - -
Nsp12–2 iMolecule Nsp12 Nsp12 > 200 - - -
See section 2.6.3/1 2.6.1 2.6.2 2.6.4 2.6.5

- shows that the measurement or analysis was not performed; Nsp3

*

indicates the Nsp3 macrodomain.

**

indicates an increase in viral infection in whole cell live virus assays.

#

KD was inferred from the protease inhibition constant [93, 94].

X-ray structures are available via: https://fragalysis.diamond.ac.uk/or can be downloaded directly from https://github.com/hermanslab/COVID-19. Compounds are > 95% pure by HPLC analysis (see Github), except labeled compounds

##

that are > 90% pure.