Detailed information for compound 1124867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 184.197 | Formula: C10H8N4
  • H donors: 2 H acceptors: 2 LogP: 1.23 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: n1[nH]cc(c1)c1ccnc2c1cc[nH]2
  • InChi: 1S/C10H8N4/c1-3-11-10-9(2-4-12-10)8(1)7-5-13-14-6-7/h1-6H,(H,11,12)(H,13,14)
  • InChiKey: FATFDRYYCYZBQB-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
Homo sapiens aurora kinase A References
Homo sapiens inner centromere protein antigens 135/155kDa 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
Loa Loa (eye worm) AUR 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
Entamoeba histolytica serine/threonine protein kinase 6, putative 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
Neospora caninum hypothetical protein 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
Plasmodium knowlesi serine/threonine protein kinase, putative 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
Trypanosoma congolense aurora B kinase 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
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
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136427 All targets in OG5_136427
Entamoeba histolytica protein 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
Echinococcus granulosus aurora kinase A 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
Entamoeba histolytica 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
Toxoplasma gondii aurora kinase 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
Cryptosporidium parvum 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
Brugia malayi serine/threonine-protein kinase 6 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 Serine/threonine-protein kinase 12, 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
Plasmodium yoelii putative 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi hypothetical protein Get druggable targets OG5_136427 All targets in OG5_136427
Leishmania donovani Aurora I-related 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 braziliensis 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
Trichomonas vaginalis AGC family protein 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
Plasmodium yoelii Protein kinase domain, 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
Echinococcus multilocularis serine:threonine protein kinase 12 B 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 serine/threonine- protein kinase 6 , putative 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
Trypanosoma brucei 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
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0726 0.1986 1
Chlamydia trachomatis DNA gyrase subunit B 0.2038 0.6399 0.6292
Giardia lamblia DNA topoisomerase III 0.0222 0.0289 0.1745
Plasmodium vivax DNA topoisomerase II, putative 0.0726 0.1986 0.1986
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0222 0.0289 0.0518
Loa Loa (eye worm) hypothetical protein 0.0504 0.1238 0.6235
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0222 0.0289 0.0518
Trypanosoma brucei DNA topoisomerase III, putative 0.0222 0.0289 0.0518
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0222 0.0289 0.1457
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0726 0.1986 1
Trypanosoma brucei DNA topoisomerase IA, putative 0.0222 0.0289 0.0518
Leishmania major mitochondrial DNA topoisomerase II 0.1797 0.5586 1
Plasmodium falciparum DNA topoisomerase 2 0.0726 0.1986 0.1986
Schistosoma mansoni DNA topoisomerase II 0.0726 0.1986 1
Loa Loa (eye worm) DNA topoisomerase III 0.0222 0.0289 0.1457
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.3108 1 0.5
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0504 0.1238 0.2216
Entamoeba histolytica DNA topoisomerase III, putative 0.0222 0.0289 0.1457
Brugia malayi hypothetical protein 0.0382 0.0828 0.417
Leishmania major DNA topoisomerase ii 0.0504 0.1238 0.2216
Brugia malayi DNA topoisomerase III beta-1 0.0222 0.0289 0.1457
Trypanosoma cruzi DNA topoisomerase III, putative 0.0222 0.0289 0.0518
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0222 0.0289 0.1457
Plasmodium vivax DNA gyrase subunit B, putative 0.3108 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0504 0.1238 0.2216
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0726 0.1986 1
Leishmania major DNA topoisomerase 1A 0.0222 0.0289 0.0518
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.3108 1 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0222 0.0289 0.0518
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1797 0.5586 1
Mycobacterium ulcerans DNA gyrase subunit B 0.3108 1 1
Echinococcus multilocularis rho GTPase activating protein 20 0.0222 0.0289 0.1457
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1797 0.5586 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0726 0.1986 1
Giardia lamblia DNA topoisomerase II 0.0629 0.1658 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0726 0.1986 0.3554
Trypanosoma cruzi DNA topoisomerase II, putative 0.0504 0.1238 0.2216
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0222 0.0289 0.1457
Brugia malayi Probable DNA topoisomerase II 0.0726 0.1986 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0726 0.1986 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1797 0.5586 1
Plasmodium vivax DNA topoisomerase 3, putative 0.0222 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0504 0.1238 0.6235
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0504 0.1238 0.2216
Trypanosoma brucei DNA topoisomerase III, putative 0.0222 0.0289 0.0518
Toxoplasma gondii DNA topoisomerase family protein 0.0222 0.0289 0.0518
Leishmania major DNA topoisomerase III, putative 0.0222 0.0289 0.0518
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0222 0.0289 0.1457
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0726 0.1986 1
Trypanosoma brucei DNA topoisomerase ii 0.1797 0.5586 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.0222 0.0289 0.0289
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0222 0.0289 0.0518
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0726 0.1986 1
Loa Loa (eye worm) hypothetical protein 0.0382 0.0828 0.417
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.3108 1 1
Brugia malayi DNA topoisomerase III 0.0222 0.0289 0.1457
Trichomonas vaginalis DNA topoisomerase II, putative 0.0726 0.1986 1
Loa Loa (eye worm) TOPoisomerase family member 0.0726 0.1986 1
Leishmania major DNA topoisomerase III, putative 0.0222 0.0289 0.0518
Entamoeba histolytica DNA topoisomerase II, putative 0.0726 0.1986 1
Giardia lamblia DNA topoisomerase III 0.0222 0.0289 0.1745
Trypanosoma cruzi DNA topoisomerase III, putative 0.0222 0.0289 0.0518
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0222 0.0289 0.1457
Plasmodium falciparum DNA gyrase subunit B 0.3108 1 1
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0222 0.0289 0.1457
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.107 0.3142 1
Brugia malayi GRF zinc finger family protein 0.0222 0.0289 0.1457
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0222 0.0289 0.1457
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0222 0.0289 0.1457
Entamoeba histolytica DNA topoisomerase III, putative 0.0222 0.0289 0.1457

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2573 nM Cytotoxicity against human A549 cells in presence of 10% human serum ChEMBL. 20335034
IC50 (binding) = 6.1 Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay ChEMBL. 20335034
IC50 (binding) = 584 nM Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay ChEMBL. 20335034
IC50 (binding) = 782 nM Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay ChEMBL. 20335034
IC50 (binding) = 13398 nM Inhibition of aurora B assessed as inhibition of histone H3 phosphorylation by ELISA based cellular mechanistic assay ChEMBL. 20335034

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20335034

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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