Detailed information for compound 1722941

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.601 | Formula: C27H28N4O4S
  • H donors: 2 H acceptors: 1 LogP: 3.78 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)NC(=S)Nc1ccc(cc1)C1CC(=NN1C(=O)C)c1ccc(c(c1)OC)OC
  • InChi: 1S/C27H28N4O4S/c1-17(32)31-24(16-23(30-31)19-7-14-25(34-3)26(15-19)35-4)18-5-8-20(9-6-18)28-27(36)29-21-10-12-22(33-2)13-11-21/h5-15,24H,16H2,1-4H3,(H2,28,29,36)
  • InChiKey: WTYMRPUGXVPNBV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) tubulin alpha 2 0.0349 0.0879 0.0879
Giardia lamblia Alpha-tubulin 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin beta chain, putative 0.054 0.3777 0.3777
Loa Loa (eye worm) tubulin alpha chain 0.054 0.3777 0.3777
Trichomonas vaginalis tubulin beta chain, putative 0.054 0.3777 0.3777
Echinococcus granulosus tubulin subunit TubB 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Giardia lamblia Alpha-tubulin 0.054 0.3777 0.1949
Trypanosoma brucei alpha tubulin 0.054 0.3777 0.1949
Schistosoma mansoni alpha tubulin 0.054 0.3777 0.1949
Schistosoma mansoni tubulin subunit alpha 0.054 0.3777 0.1949
Trypanosoma brucei alpha tubulin 0.054 0.3777 0.1949
Echinococcus multilocularis hypothetical protein 0.054 0.3777 0.1949
Loa Loa (eye worm) tubulin alpha chain 0.054 0.3777 0.3777
Schistosoma mansoni tubulin subunit alpha 0.054 0.3777 0.1949
Echinococcus multilocularis tubulin subunit TubB 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Loa Loa (eye worm) hypothetical protein 0.054 0.3777 0.3777
Trichomonas vaginalis tubulin alpha chain, putative 0.044 0.2271 0.2271
Echinococcus multilocularis tubulin alpha chain 0.054 0.3777 0.1949
Plasmodium vivax tubulin alpha chain, putative 0.054 0.3777 0.1949
Echinococcus multilocularis tubulin alpha chain 0.054 0.3777 0.1949
Loa Loa (eye worm) alpha-tubulin 0.054 0.3777 0.3777
Brugia malayi Tubulin alpha-2 chain 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Echinococcus multilocularis tubulin alpha chain 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin epsilon chain, putative 0.054 0.3777 0.3777
Echinococcus granulosus alpha tubulin 0.054 0.3777 0.1949
Echinococcus granulosus tubulin alpha chain 0.054 0.3777 0.1949
Echinococcus multilocularis Tubulin alpha 1 chain 0.054 0.3777 0.1949
Plasmodium vivax tubulin alpha chain, putative 0.054 0.3777 0.1949
Echinococcus granulosus Tubulin alpha 1 chain 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin beta chain, putative 0.054 0.3777 0.3777
Echinococcus multilocularis tubulin alpha 3 chain 0.054 0.3777 0.1949
Brugia malayi tubulin alpha chain - mouse 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Echinococcus granulosus tubulin alpha 3 chain 0.054 0.3777 0.1949
Brugia malayi Tubulin alpha chain 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin gamma chain, putative 0.044 0.2271 0.2271
Echinococcus granulosus tubulin alpha 1C chain 0.054 0.3777 0.1949
Echinococcus multilocularis tubulin alpha 3 chain 0.054 0.3777 0.1949
Echinococcus multilocularis Tubulin alpha 1 chain 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin beta chain, putative 0.054 0.3777 0.3777
Echinococcus multilocularis Tubulin alpha 1 chain 0.054 0.3777 0.1949
Loa Loa (eye worm) tubulin gamma chain 0.044 0.2271 0.2271
Entamoeba histolytica tubulin alpha-1 chain 0.054 0.3777 0.1949
Loa Loa (eye worm) alpha-tubulin 0.054 0.3777 0.3777
Echinococcus granulosus tubulin alpha chain 0.054 0.3777 0.1949
Trypanosoma brucei alpha tubulin 0.054 0.3777 0.1949
Entamoeba histolytica tubulin alpha chain, putative 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0349 0.0879 0.0879
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Schistosoma mansoni alpha tubulin 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin gamma chain, putative 0.044 0.2271 0.2271
Echinococcus multilocularis tubulin alpha 1C chain 0.054 0.3777 0.1949
Plasmodium falciparum alpha tubulin 1 0.054 0.3777 0.1949
Echinococcus granulosus peroxisome assembly protein 26 0.054 0.3777 0.1949
Schistosoma mansoni tubulin subunit alpha 0.054 0.3777 0.1949
Brugia malayi Tubulin alpha-2 chain 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.054 0.3777 0.3777
Trichomonas vaginalis tubulin beta chain, putative 0.054 0.3777 0.3777
Trypanosoma cruzi alpha tubulin, putative 0.054 0.3777 0.1949
Toxoplasma gondii alpha-tubulin I, putative 0.054 0.3777 0.1949
Loa Loa (eye worm) hypothetical protein 0.0349 0.0879 0.0879
Loa Loa (eye worm) tubulin alpha-2 chain 0.054 0.3777 0.3777
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0349 0.0879 0.0879
Toxoplasma gondii alpha tubulin TUBA1 0.054 0.3777 0.1949
Echinococcus granulosus tubulin alpha chain 0.054 0.3777 0.1949
Brugia malayi alpha-tubulin 0.054 0.3777 0.1949
Echinococcus multilocularis tubulin alpha chain 0.054 0.3777 0.1949
Brugia malayi tubulin alpha-2 chain 0.054 0.3777 0.1949
Echinococcus multilocularis peroxisome assembly protein 26 0.054 0.3777 0.1949
Echinococcus multilocularis tubulin alpha 1C chain 0.054 0.3777 0.1949
Loa Loa (eye worm) tubulin alpha 2 0.0349 0.0879 0.0879
Echinococcus granulosus tubulin alpha 3 chain 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin beta chain, putative 0.054 0.3777 0.3777
Echinococcus multilocularis tubulin alpha chain 0.054 0.3777 0.1949
Schistosoma mansoni alpha tubulin 0.054 0.3777 0.1949
Echinococcus granulosus tubulin alpha chain 0.054 0.3777 0.1949
Echinococcus granulosus tubulin alpha chain 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Echinococcus granulosus Tubulin alpha 1 chain 0.054 0.3777 0.1949
Plasmodium falciparum alpha tubulin 2 0.054 0.3777 0.1949
Trypanosoma brucei alpha tubulin 0.054 0.3777 0.1949
Echinococcus granulosus tubulin alpha 1C chain 0.054 0.3777 0.1949
Leishmania major alpha tubulin 0.054 0.3777 0.1949
Trichomonas vaginalis tubulin epsilon chain, putative 0.054 0.3777 0.3777
Echinococcus granulosus Tubulin alpha 1 chain 0.054 0.3777 0.1949

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 10 % Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-stimulated IL-6 production at 10 uM incubated for 30 mins prior to LPS-challenge measured 24 hrs post LPS-challenge by ELISA ChEMBL. 23026000
MIC (functional) = 20 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 after 24 hrs by agar well diffusion method ChEMBL. 23026000
MIC (functional) = 90 ug ml-1 Antifungal activity against Candida albicans MTCC 227 after 2 to 3 days by agar well diffusion method ChEMBL. 23026000

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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