Detailed information for compound 1128777

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.446 | Formula: C20H16N6S
  • H donors: 3 H acceptors: 3 LogP: 4.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1cc(CNc2ncnc3c2scc3)cc(c1)Nc1nc2c([nH]1)cccc2
  • InChi: 1S/C20H16N6S/c1-2-7-16-15(6-1)25-20(26-16)24-14-5-3-4-13(10-14)11-21-19-18-17(8-9-27-18)22-12-23-19/h1-10,12H,11H2,(H,21,22,23)(H2,24,25,26)
  • InChiKey: RDXHPHYQWFZWFU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Entamoeba histolytica 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
Trypanosoma cruzi aurora B kinase, putative 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
Plasmodium vivax serine/threonine protein kinase 6, putative 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
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
Loa Loa (eye worm) AUR protein kinase 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 donovani Aurora I-related kinase 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
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 major protein kinase, putative 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 hominis protein kinase (EC 2.7.1.-) p46XlEg22 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
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
Trypanosoma brucei gambiense protein kinase, putative 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
Brugia malayi serine/threonine protein kinase 6 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
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
Trichomonas vaginalis AGC family protein kinase 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
Schistosoma mansoni protein kinase 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 kinase 12 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 serine/threonine protein kinase 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
Leishmania mexicana protein kinase, putative 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
Loa Loa (eye worm) AUR 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
Toxoplasma gondii aurora kinase 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
Schistosoma japonicum Serine/threonine-protein kinase 12, 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
Trichomonas vaginalis AGC family protein kinase 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
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
Trypanosoma congolense aurora B kinase 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
Brugia malayi Bromodomain containing protein 0.0043 0.15 0.1162
Brugia malayi serine/threonine kinase 12 0.0068 0.3123 0.3157
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.3123 0.3123
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.3123 0.5
Echinococcus multilocularis geminin 0.0176 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.1926 0.1926
Leishmania major protein kinase, putative 0.0068 0.3123 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.1926 0.1926
Entamoeba histolytica protein kinase , putative 0.0068 0.3123 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.1926 0.2217
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3123 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.3123 0.3157
Toxoplasma gondii aurora kinase 0.0068 0.3123 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.3011 0.3011
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0156 0.8689 1
Schistosoma mansoni hypothetical protein 0.0106 0.5559 0.5559
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0388 0.0388
Schistosoma mansoni zinc finger protein 0.0022 0.0178 0.0178
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.3011 0.3011
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1333 0.1333
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3123 0.5
Brugia malayi serine/threonine protein kinase 6 0.0068 0.3123 0.3157
Echinococcus granulosus zinc finger protein 0.0022 0.0178 0.0178
Loa Loa (eye worm) hypothetical protein 0.0045 0.1672 0.1924
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1333 0.1333
Giardia lamblia Aurora kinase 0.0068 0.3123 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.5559 0.6398
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.1926 0.1686
Loa Loa (eye worm) hypothetical protein 0.0043 0.1505 0.1732
Echinococcus granulosus GPCR family 2 0.0049 0.1926 0.1926
Brugia malayi Latrophilin receptor protein 2 0.0049 0.1926 0.1686
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.3123 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.1926 0.2217
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.3123 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.3789 0.4361
Trypanosoma brucei aurora B kinase 0.0068 0.3123 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.3123 0.5
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.3123 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0156 0.8689 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3123 0.3594
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3123 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.1926 0.1926
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0253 0.0291
Loa Loa (eye worm) hypothetical protein 0.0047 0.1807 0.208
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.3123 0.3123
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.5559 0.6152
Schistosoma mansoni hypothetical protein 0.0176 1 1
Schistosoma mansoni hypothetical protein 0.0023 0.0253 0.0253
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0043 0.005
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0388 0.0388
Echinococcus granulosus aurora kinase A 0.0068 0.3123 0.3123
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.3123 0.3123
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.3123 0.5
Schistosoma mansoni bromodomain containing protein 0.007 0.3263 0.3263
Echinococcus multilocularis GPCR, family 2 0.0049 0.1926 0.1926
Schistosoma mansoni hypothetical protein 0.0176 1 1
Entamoeba histolytica protein kinase, putative 0.0068 0.3123 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.1926 0.1926
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.1926 0.1926
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.1926 0.1926
Loa Loa (eye worm) hypothetical protein 0.0156 0.8689 1
Echinococcus multilocularis zinc finger protein 0.0022 0.0178 0.0178
Schistosoma mansoni hypothetical protein 0.0049 0.1926 0.1926
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3123 0.3594
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3123 0.3594
Brugia malayi Bromodomain containing protein 0.0083 0.4091 0.4347
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3123 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0156 0.8689 1
Entamoeba histolytica protein kinase, putative 0.0068 0.3123 0.5
Echinococcus multilocularis aurora kinase A 0.0068 0.3123 0.3123
Schistosoma mansoni protein kinase 0.0068 0.3123 0.3123
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0388 0.0388
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.1926 0.1926
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.3123 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8500 nM Antiproliferative activity against human HCT116 cells by BrdU incorporation assay ChEMBL. 19646866
IC50 (binding) Inhibition of Aurora A after 60 mins ChEMBL. 19646866
IC50 (binding) = 580 nM Inhibition of Aurora B after 60 mins ChEMBL. 19646866

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19646866

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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