Detailed information for compound 1780735

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 602.11 | Formula: C29H28ClN9O2S
  • H donors: 4 H acceptors: 5 LogP: 4.09 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CC1)Nc1ccc(cc1)Sc1nc(cc(n1)Cl)Nc1c[nH]nc1c1nc2c([nH]1)ccc(c2)CN1CCOCC1
  • InChi: 1S/C29H28ClN9O2S/c30-24-14-25(37-29(36-24)42-20-6-4-19(5-7-20)32-28(40)18-2-3-18)33-23-15-31-38-26(23)27-34-21-8-1-17(13-22(21)35-27)16-39-9-11-41-12-10-39/h1,4-8,13-15,18H,2-3,9-12,16H2,(H,31,38)(H,32,40)(H,34,35)(H,33,36,37)
  • InChiKey: GVWOZWUDWKTPQX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aurora kinase A Starlite/ChEMBL References
Homo sapiens aurora kinase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0991 0.655 0.655
Leishmania major heat shock protein 83-1 0.1244 1 1
Echinococcus granulosus heat shock protein 0.1244 1 1
Toxoplasma gondii heat shock protein 90, putative 0.1244 1 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0991 0.655 0.655
Trichomonas vaginalis heat shock protein, putative 0.1244 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.1244 1 1
Trichomonas vaginalis heat shock protein, putative 0.0991 0.655 0.655
Echinococcus multilocularis heat shock protein 0.1244 1 1
Trypanosoma brucei Heat shock protein 83, putative 0.1244 1 1
Echinococcus granulosus heat shock protein 90 0.0991 0.655 0.655
Leishmania major heat shock protein 83-1 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Entamoeba histolytica heat shock protein 90, putative 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Entamoeba histolytica heat shock protein 90, putative 0.1244 1 1
Trypanosoma brucei heat shock protein, putative 0.1244 1 1
Schistosoma mansoni endoplasmin 0.1244 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0991 0.655 0.655
Brugia malayi heat shock protein 90 0.1244 1 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0991 0.655 0.5
Treponema pallidum heat shock protein 90 0.0991 0.655 0.5
Leishmania major heat shock protein 83-1 0.1244 1 1
Mycobacterium ulcerans heat shock protein 90 0.0991 0.655 0.5
Echinococcus granulosus endoplasmin 0.0991 0.655 0.655
Leishmania major heat shock protein 83-1 0.1244 1 1
Trypanosoma brucei heat shock protein, putative 0.1244 1 1
Trypanosoma brucei heat shock protein, putative 0.1244 1 1
Toxoplasma gondii heat shock protein HSP90 0.1244 1 1
Trichomonas vaginalis heat shock protein, putative 0.0991 0.655 0.655
Leishmania major heat shock protein 83-1 0.1244 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.051 0 0.5
Echinococcus multilocularis endoplasmin 0.0991 0.655 0.655
Plasmodium falciparum heat shock protein 90 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Schistosoma mansoni endoplasmin 0.1244 1 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0991 0.655 0.5
Leishmania major heat shock protein 83-1 0.1244 1 1
Trichomonas vaginalis endoplasmin, putative 0.0763 0.345 0.345
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0991 0.655 0.5
Leishmania major heat shock protein 83-1 0.1244 1 1
Echinococcus granulosus heat shock protein 90 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Trypanosoma brucei heat shock protein 90, putative 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Trypanosoma brucei heat shock protein, putative 0.1244 1 1
Trichomonas vaginalis heat shock protein, putative 0.0991 0.655 0.655
Schistosoma mansoni heat shock protein 0.1244 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0991 0.655 0.655
Trypanosoma brucei heat shock protein, putative 0.1244 1 1
Trichomonas vaginalis heat shock protein, putative 0.0763 0.345 0.345
Plasmodium vivax heat shock protein 86, putative 0.1244 1 1
Trypanosoma brucei heat shock protein, putative 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Echinococcus multilocularis heat shock protein 90 0.1244 1 1
Trypanosoma brucei heat shock protein, putative 0.1244 1 1
Loa Loa (eye worm) endoplasmin 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Schistosoma mansoni heat shock protein 0.1244 1 1
Trypanosoma brucei heat shock protein, putative 0.1244 1 1
Leishmania major heat shock protein 83-1 0.1244 1 1
Trypanosoma brucei heat shock protein 90, putative 0.1244 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.1244 1 1
Echinococcus multilocularis heat shock protein 90 0.0991 0.655 0.655
Plasmodium falciparum endoplasmin, putative 0.0763 0.345 0.345
Giardia lamblia Heat shock protein HSP 90-alpha 0.1244 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0734 0.3058 0.3058
Leishmania major heat shock protein 83-1 0.1244 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.1244 1 1
Plasmodium vivax endoplasmin, putative 0.1244 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.1244 1 1
Loa Loa (eye worm) heat shock protein 90 0.1244 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 214.9 nM Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay ChEMBL. 23664099
IC50 (binding) = 412.3 nM Inhibition of aurora B (unknown origin) by HTRF assay ChEMBL. 23664099
IC50 (functional) = 0.577 uM Antitumor activity against human HT-29 cells after 72 hrs by MTT assay ChEMBL. 23664099
IC50 (functional) > 100 uM Antitumor activity against human K562 cells after 72 hrs by MTT assay ChEMBL. 23664099

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23664099

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

1 literature reference was collected for this gene.

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