Detailed information for compound 992082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.865 | Formula: C23H17ClFN5O2
  • H donors: 4 H acceptors: 4 LogP: 5.16 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccc(cc1)C(=O)Nc1ccc(cc1)Cl)F
  • InChi: 1S/C23H17ClFN5O2/c24-15-3-7-17(8-4-15)28-22(32)14-1-5-16(6-2-14)27-21-20(25)13-26-23(30-21)29-18-9-11-19(31)12-10-18/h1-13,31H,(H,28,32)(H2,26,27,29,30)
  • InChiKey: LLWXPCNPTNSXEA-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 A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis aurora kinase A 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
Trichomonas vaginalis AGC family protein 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
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni 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
Entamoeba histolytica protein kinase domain containing 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
Trypanosoma brucei gambiense 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
Neospora caninum hypothetical protein 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
Leishmania mexicana 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
Echinococcus granulosus aurora kinase A 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
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
Trichomonas vaginalis AGC family protein 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
Giardia lamblia Aurora 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
Trichomonas vaginalis AGC family 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
Brugia malayi serine/threonine protein kinase 6 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
Entamoeba histolytica serine/threonine protein kinase 6, 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
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
Trichomonas vaginalis AGC family protein 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
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
Entamoeba histolytica serine/threonine- protein kinase 6, 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
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
Plasmodium falciparum 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
Leishmania infantum 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
Leishmania major protein 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
Plasmodium berghei serine/threonine 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
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024

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
Trichomonas vaginalis thymidylate kinase, putative 0.0369 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0984 0.0984
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.1174 0.1174
Chlamydia trachomatis thymidylate kinase 0.0369 1 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0369 1 1
Giardia lamblia CDC8 0.0369 1 1
Echinococcus granulosus snurportin 1 0.03 0.7958 0.7958
Toxoplasma gondii aurora kinase 0.0068 0.1174 0.1174
Brugia malayi RNA binding protein 0.0062 0.0984 0.0984
Trypanosoma cruzi thymidylate kinase, putative 0.0369 1 1
Echinococcus multilocularis geminin 0.0165 0.4011 0.4011
Trypanosoma cruzi thymidylate kinase, putative 0.0369 1 1
Leishmania major hypothetical protein, conserved 0.0145 0.3425 0.2551
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0984 0.0984
Brugia malayi TAR-binding protein 0.0062 0.0984 0.0984
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.1174 0.1174
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.1174 0.1174
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.1174 0.1174
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0369 1 0.5
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0369 1 0.5
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0145 0.3425 0.2551
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0984 0.0984
Echinococcus granulosus thymidylate kinase 0.0369 1 1
Brugia malayi serine/threonine protein kinase 6 0.0068 0.1174 0.1174
Loa Loa (eye worm) AUR protein kinase 0.0068 0.1174 0.1174
Toxoplasma gondii thymidylate kinase 0.0369 1 1
Echinococcus granulosus geminin 0.0165 0.4011 0.4011
Brugia malayi serine/threonine kinase 12 0.0068 0.1174 0.1174
Trypanosoma brucei thymidylate kinase, putative 0.0369 1 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.03 0.7958 0.7958
Schistosoma mansoni hypothetical protein 0.03 0.7958 0.7958
Loa Loa (eye worm) RNA binding protein 0.0062 0.0984 0.0984
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.1174 0.1174
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.1174 0.1174
Plasmodium vivax thymidylate kinase, putative 0.0369 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0984 0.0984
Brugia malayi RNA, U transporter 1 0.008 0.1516 0.1516
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0984 0.0984
Plasmodium falciparum thymidylate kinase 0.0369 1 1
Echinococcus multilocularis snurportin 1 0.03 0.7958 0.7958
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0984 0.0984
Echinococcus granulosus aurora kinase A 0.0068 0.1174 0.1174
Loa Loa (eye worm) thymidylate kinase 0.0369 1 1
Schistosoma mansoni thymidylate kinase 0.0369 1 1
Echinococcus multilocularis thymidylate kinase 0.0369 1 1
Schistosoma mansoni protein kinase 0.0068 0.1174 0.1174
Entamoeba histolytica Thymidylate kinase, putative 0.0369 1 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.0984 0.0984
Treponema pallidum thymidylate kinase (tmk) 0.0369 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0984 0.0984
Loa Loa (eye worm) AUR protein kinase 0.0068 0.1174 0.1174
Echinococcus multilocularis aurora kinase A 0.0068 0.1174 0.1174
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0369 1 0.5
Trypanosoma brucei aurora B kinase 0.0068 0.1174 0.1174
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0145 0.3425 0.2551
Loa Loa (eye worm) AUR protein kinase 0.0068 0.1174 0.1174
Schistosoma mansoni thymidylate kinase 0.0369 1 1
Mycobacterium ulcerans thymidylate kinase 0.0369 1 0.5
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0984 0.0984
Schistosoma mansoni hypothetical protein 0.0165 0.4011 0.4011
Schistosoma mansoni hypothetical protein 0.0369 1 1
Onchocerca volvulus Putative thymidylate kinase 0.0369 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0984 0.0984
Schistosoma mansoni hypothetical protein 0.0165 0.4011 0.4011
Leishmania major thymidylate kinase-like protein 0.0369 1 1
Trichomonas vaginalis thymidylate kinase, putative 0.0369 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.064 uM Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA ChEMBL. 19402633

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

1 literature reference was collected for this gene.

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