Detailed information for compound 1837134

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.587 | Formula: C21H27N3O3S2
  • H donors: 0 H acceptors: 2 LogP: 3.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCCN1C(=O)C2=C(C1=O)SCCS2
  • InChi: 1S/C21H27N3O3S2/c1-27-17-7-3-2-6-16(17)23-12-10-22(11-13-23)8-4-5-9-24-20(25)18-19(21(24)26)29-15-14-28-18/h2-3,6-7H,4-5,8-15H2,1H3
  • InChiKey: GIUCMDVUSWHBMR-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
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin alpha chain 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin beta chain, putative 0.0187 0.6136 0.6136
Echinococcus granulosus tubulin alpha chain 0.0187 0.6136 0.5463
Schistosoma mansoni alpha tubulin 0.0187 0.6136 0.5463
Echinococcus granulosus tubulin alpha chain 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Echinococcus granulosus tubulin alpha 1C chain 0.0187 0.6136 0.5463
Trypanosoma brucei alpha tubulin 0.0187 0.6136 0.5463
Echinococcus granulosus Tubulin alpha 1 chain 0.0187 0.6136 0.5463
Plasmodium falciparum alpha tubulin 2 0.0187 0.6136 0.5463
Echinococcus granulosus Tubulin alpha 1 chain 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin epsilon chain, putative 0.0187 0.6136 0.6136
Trichomonas vaginalis tubulin beta chain, putative 0.0187 0.6136 0.6136
Trypanosoma cruzi alpha tubulin, putative 0.0187 0.6136 0.5463
Toxoplasma gondii alpha-tubulin I, putative 0.0187 0.6136 0.5463
Loa Loa (eye worm) hypothetical protein 0.013 0.1427 0.1427
Toxoplasma gondii alpha tubulin TUBA1 0.0187 0.6136 0.5463
Loa Loa (eye worm) alpha-tubulin isotype 2 0.013 0.1427 0.1427
Echinococcus granulosus tubulin alpha chain 0.0187 0.6136 0.5463
Loa Loa (eye worm) tubulin alpha-2 chain 0.0187 0.6136 0.6136
Brugia malayi tubulin alpha-2 chain 0.0187 0.6136 0.5463
Brugia malayi alpha-tubulin 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin alpha chain 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin alpha 1C chain 0.0187 0.6136 0.5463
Loa Loa (eye worm) tubulin alpha 2 0.013 0.1427 0.1427
Echinococcus multilocularis peroxisome assembly protein 26 0.0187 0.6136 0.5463
Echinococcus granulosus tubulin alpha 3 chain 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin gamma chain, putative 0.0131 0.1484 0.1484
Plasmodium falciparum alpha tubulin 1 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin alpha 1C chain 0.0187 0.6136 0.5463
Echinococcus granulosus peroxisome assembly protein 26 0.0187 0.6136 0.5463
Schistosoma mansoni tubulin subunit alpha 0.0187 0.6136 0.5463
Brugia malayi Tubulin alpha-2 chain 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0187 0.6136 0.6136
Entamoeba histolytica tubulin alpha-1 chain 0.0187 0.6136 0.5463
Loa Loa (eye worm) alpha-tubulin 0.0187 0.6136 0.6136
Echinococcus granulosus tubulin alpha chain 0.0187 0.6136 0.5463
Entamoeba histolytica tubulin alpha chain, putative 0.0187 0.6136 0.5463
Trypanosoma brucei alpha tubulin 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.013 0.1427 0.1427
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Schistosoma mansoni alpha tubulin 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin alpha 3 chain 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin beta chain, putative 0.0187 0.6136 0.6136
Brugia malayi tubulin alpha chain - mouse 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin gamma chain, putative 0.0131 0.1484 0.1484
Echinococcus granulosus tubulin alpha 3 chain 0.0187 0.6136 0.5463
Brugia malayi Tubulin alpha chain 0.0187 0.6136 0.5463
Echinococcus granulosus tubulin alpha 1C chain 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin alpha 3 chain 0.0187 0.6136 0.5463
Echinococcus multilocularis Tubulin alpha 1 chain 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin beta chain, putative 0.0187 0.6136 0.6136
Loa Loa (eye worm) tubulin gamma chain 0.0131 0.1484 0.1484
Echinococcus multilocularis Tubulin alpha 1 chain 0.0187 0.6136 0.5463
Brugia malayi Tubulin alpha-2 chain 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Echinococcus granulosus tubulin alpha chain 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin epsilon chain, putative 0.0187 0.6136 0.6136
Echinococcus granulosus alpha tubulin 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin alpha chain 0.0187 0.6136 0.5463
Plasmodium vivax tubulin alpha chain, putative 0.0187 0.6136 0.5463
Echinococcus granulosus Tubulin alpha 1 chain 0.0187 0.6136 0.5463
Echinococcus multilocularis Tubulin alpha 1 chain 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin alpha chain, putative 0.0131 0.1484 0.1484
Echinococcus multilocularis tubulin alpha chain 0.0187 0.6136 0.5463
Loa Loa (eye worm) hypothetical protein 0.0187 0.6136 0.6136
Plasmodium vivax tubulin alpha chain, putative 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin alpha chain 0.0187 0.6136 0.5463
Loa Loa (eye worm) alpha-tubulin 0.0187 0.6136 0.6136
Loa Loa (eye worm) tubulin alpha 2 0.013 0.1427 0.1427
Trichomonas vaginalis tubulin beta chain, putative 0.0187 0.6136 0.6136
Giardia lamblia Alpha-tubulin 0.0187 0.6136 0.5463
Giardia lamblia Alpha-tubulin 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Trichomonas vaginalis tubulin beta chain, putative 0.0187 0.6136 0.6136
Echinococcus granulosus tubulin subunit TubB 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463
Loa Loa (eye worm) tubulin alpha chain 0.0187 0.6136 0.6136
Trypanosoma brucei alpha tubulin 0.0187 0.6136 0.5463
Schistosoma mansoni tubulin subunit alpha 0.0187 0.6136 0.5463
Schistosoma mansoni alpha tubulin 0.0187 0.6136 0.5463
Trypanosoma brucei alpha tubulin 0.0187 0.6136 0.5463
Echinococcus multilocularis hypothetical protein 0.0187 0.6136 0.5463
Loa Loa (eye worm) tubulin alpha chain 0.0187 0.6136 0.6136
Schistosoma mansoni tubulin subunit alpha 0.0187 0.6136 0.5463
Echinococcus multilocularis tubulin subunit TubB 0.0187 0.6136 0.5463
Leishmania major alpha tubulin 0.0187 0.6136 0.5463

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against Homo sapiens (human) MT4 cells containing integrated HTLV-1 genome after 96 hr by MTT assay ChEMBL. No reference

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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