Detailed information for compound 935945

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.48 | Formula: C20H23N3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1sc2c(c1=O)cccc2)NNC(=O)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C20H23N3O3S/c24-17(11-23-18(25)15-3-1-2-4-16(15)27-23)21-22-19(26)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,21,24)(H,22,26)
  • InChiKey: FPFRNGPZYACDCV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus Sortase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis conserved hypothetical protein Sortase   206 aa 169 aa 23.1 %
Plasmodium yoelii hypothetical protein Sortase   206 aa 177 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major beta tubulin 0.0061 1 0.5
Entamoeba histolytica tubulin alpha chain, putative 0.0061 1 0.5
Echinococcus granulosus tubulin epsilon chain 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Echinococcus granulosus peroxisome assembly protein 26 0.0061 1 0.5
Entamoeba histolytica tubulin family protein 0.0061 1 0.5
Brugia malayi Tubulin alpha-2 chain 0.0061 1 1
Plasmodium vivax tubulin beta chain, putative 0.0061 1 0.5
Echinococcus granulosus tubulin alpha 3 chain 0.0061 1 0.5
Echinococcus granulosus Tubulin alpha 1 chain 0.0061 1 0.5
Echinococcus granulosus tubulin beta 4A class IVa 0.0061 1 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.0061 1 1
Plasmodium vivax tubulin gamma chain, putative 0.0061 1 0.5
Trypanosoma brucei epsilon tubulin 0.0061 1 1
Schistosoma mansoni tubulin subunit alpha 0.0061 1 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0061 1 1
Brugia malayi Tubulin beta-1 chain 0.0061 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0061 1 1
Schistosoma mansoni alpha tubulin 0.0061 1 0.5
Echinococcus granulosus tubulin alpha chain 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Echinococcus multilocularis Tubulin alpha 1 chain 0.0061 1 0.5
Entamoeba histolytica tubulin alpha-1 chain 0.0061 1 0.5
Trichomonas vaginalis tubulin, putative 0.0061 1 1
Echinococcus granulosus tubulin subunit beta 0.0061 1 0.5
Echinococcus multilocularis tubulin alpha 0.0061 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0061 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0061 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0061 1 1
Leishmania major beta tubulin 0.0061 1 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0061 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0061 1 0.5
Echinococcus granulosus tubulin alpha chain 0.0061 1 0.5
Echinococcus multilocularis tubulin alpha 1C chain 0.0061 1 0.5
Brugia malayi Tubulin gamma chain 0.0061 1 1
Toxoplasma gondii beta tubulin 0.0061 1 0.5
Trypanosoma brucei alpha tubulin 0.0061 1 1
Leishmania major beta tubulin 0.0061 1 0.5
Brugia malayi Tubulin alpha-2 chain 0.0061 1 1
Schistosoma mansoni tubulin subunit alpha 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Toxoplasma gondii alpha tubulin TUBA1 0.0061 1 0.5
Plasmodium vivax tubulin epsilon chain, putative 0.0061 1 0.5
Echinococcus multilocularis Tubulin alpha 1 chain 0.0061 1 0.5
Trypanosoma brucei beta tubulin 0.0061 1 1
Loa Loa (eye worm) tubulin beta chain 0.0061 1 1
Brugia malayi alpha-tubulin 0.0061 1 1
Entamoeba histolytica tubulin family protein 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Echinococcus multilocularis tubulin subunit beta 0.0061 1 0.5
Loa Loa (eye worm) tubulin alpha chain 0.0061 1 1
Loa Loa (eye worm) alpha-tubulin 0.0061 1 1
Leishmania major alpha tubulin 0.0061 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 1 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0061 1 1
Trypanosoma cruzi tubulin gamma chain 0.0061 1 0.5
Trypanosoma brucei epsilon tubulin 0.0061 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0061 1 1
Plasmodium falciparum tubulin epsilon chain, putative 0.0061 1 0.5
Plasmodium falciparum tubulin beta chain 0.0061 1 0.5
Echinococcus multilocularis beta tubulin 0.0061 1 0.5
Echinococcus multilocularis hypothetical protein 0.0061 1 0.5
Loa Loa (eye worm) tubulin alpha chain 0.0061 1 1
Schistosoma mansoni tubulin subunit alpha 0.0061 1 0.5
Echinococcus multilocularis tubulin gamma 1 chain 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0061 1 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.0061 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Onchocerca volvulus 0.0035 0 0.5
Echinococcus multilocularis tubulin alpha chain 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Giardia lamblia Gamma tubulin 0.0061 1 0.5
Plasmodium vivax tubulin alpha chain, putative 0.0061 1 0.5
Trypanosoma cruzi epsilon tubulin, putative 0.0061 1 0.5
Loa Loa (eye worm) beta-tubulin 0.0061 1 1
Trypanosoma cruzi alpha tubulin, putative 0.0061 1 0.5
Toxoplasma gondii alpha-tubulin I, putative 0.0061 1 0.5
Echinococcus multilocularis tubulin subunit TubB 0.0061 1 0.5
Giardia lamblia Beta tubulin 0.0061 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 1 1
Schistosoma mansoni alpha tubulin 0.0061 1 0.5
Giardia lamblia Beta tubulin 0.0061 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Echinococcus granulosus Tubulin alpha 1 chain 0.0061 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0061 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0061 1 0.5
Echinococcus granulosus tubulin subunit TubB 0.0061 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0061 1 1
Giardia lamblia Alpha-tubulin 0.0061 1 0.5
Echinococcus granulosus beta tubulin 0.0061 1 0.5
Trypanosoma brucei beta tubulin 0.0061 1 1
Leishmania major alpha tubulin 0.0061 1 0.5
Schistosoma mansoni tubulin subunit epsilon 0.0061 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0061 1 0.5
Trypanosoma brucei beta tubulin 0.0061 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0061 1 1
Loa Loa (eye worm) BEN-1 protein 0.0061 1 1
Loa Loa (eye worm) alpha-tubulin 0.0061 1 1
Trypanosoma brucei alpha tubulin 0.0061 1 1
Brugia malayi beta-tubulin, identical 0.0061 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0061 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0061 1 0.5
Giardia lamblia Beta tubulin 0.0061 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0061 1 1
Echinococcus granulosus tubulin alpha 0.0061 1 0.5
Echinococcus granulosus tubulin alpha 1C chain 0.0061 1 0.5
Echinococcus multilocularis tubulin alpha chain 0.0061 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0061 1 0.5
Loa Loa (eye worm) BEN-1 protein 0.0061 1 1
Echinococcus granulosus alpha tubulin 0.0061 1 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0061 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Echinococcus multilocularis beta tubulin 0.0061 1 0.5
Echinococcus granulosus Tubulin alpha 1 chain 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0061 1 0.5
Entamoeba histolytica tubulin gamma chain 0.0061 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 1 0.5
Trypanosoma brucei epsilon tubulin 0.0061 1 1
Echinococcus granulosus tubulin alpha chain 0.0061 1 0.5
Echinococcus multilocularis tubulin alpha chain 0.0061 1 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0061 1 0.5
Giardia lamblia Alpha-tubulin 0.0061 1 0.5
Echinococcus granulosus beta tubulin 0.0061 1 0.5
Echinococcus multilocularis peroxisome assembly protein 26 0.0061 1 0.5
Trypanosoma brucei beta tubulin 0.0061 1 1
Echinococcus multilocularis tubulin alpha chain 0.0061 1 0.5
Echinococcus granulosus tubulin alpha chain 0.0061 1 0.5
Schistosoma mansoni alpha tubulin 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Plasmodium falciparum tubulin gamma chain 0.0061 1 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0061 1 1
Echinococcus granulosus tubulin gamma 1 chain 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Echinococcus multilocularis tubulin alpha 3 chain 0.0061 1 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0061 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Trypanosoma brucei alpha tubulin 0.0061 1 1
Plasmodium vivax tubulin alpha chain, putative 0.0061 1 0.5
Plasmodium falciparum alpha tubulin 1 0.0061 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Plasmodium falciparum alpha tubulin 2 0.0061 1 0.5
Trypanosoma brucei tubulin gamma chain 0.0061 1 1
Schistosoma mansoni tubulin subunit beta 0.0061 1 0.5
Echinococcus multilocularis tubulin alpha 3 chain 0.0061 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0061 1 1
Toxoplasma gondii beta-tubulin, putative 0.0061 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 1 0.5
Leishmania major beta tubulin 0.0061 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0061 1 1
Trypanosoma cruzi epsilon tubulin, putative 0.0061 1 0.5
Trypanosoma cruzi beta tubulin, putative 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Echinococcus multilocularis Tubulin alpha 1 chain 0.0061 1 0.5
Loa Loa (eye worm) tubulin gamma chain 0.0061 1 1
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0061 1 0.5
Echinococcus multilocularis tubulin alpha 1C chain 0.0061 1 0.5
Schistosoma mansoni tubulin subunit gamma 0.0061 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0061 1 1
Leishmania major beta tubulin 0.0061 1 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0061 1 1
Trypanosoma brucei alpha tubulin 0.0061 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0061 1 1
Leishmania major epsilon tubulin, putative 0.0061 1 0.5
Leishmania major gamma-tubulin 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5
Trypanosoma brucei beta tubulin 0.0061 1 1
Echinococcus multilocularis tubulin alpha chain 0.0061 1 0.5
Echinococcus multilocularis tubulin epsilon chain 0.0061 1 0.5
Brugia malayi Tubulin alpha chain 0.0061 1 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0061 1 0.5
Brugia malayi tubulin alpha chain - mouse 0.0061 1 1
Echinococcus granulosus tubulin alpha chain 0.0061 1 0.5
Leishmania major alpha tubulin 0.0061 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 uM Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 min interval for 1 hr by FRET analysis ChEMBL. 25282649
MIC (functional) > 1297 uM Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by broth dilution method ChEMBL. 25282649

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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