Detailed information for compound 1681662

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.773 | Formula: C18H13ClN4O4
  • H donors: 4 H acceptors: 6 LogP: 4.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cnc(nc1Nc1ccccc1C(=O)O)Nc1ccc(cc1)C(=O)O
  • InChi: 1S/C18H13ClN4O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,(H,24,25)(H,26,27)(H2,20,21,22,23)
  • InChiKey: NJOOTPYHNUOYJJ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Plasmodium knowlesi serine/threonine 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
Schistosoma mansoni serine/threonine 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
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
Toxoplasma gondii aurora 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
Schistosoma japonicum ko:K08850 aurora 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
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
Trypanosoma congolense aurora B 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
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
Echinococcus multilocularis aurora kinase A 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
Entamoeba histolytica serine/threonine protein kinase 6, 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
Echinococcus granulosus aurora kinase A 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 berghei serine/threonine 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
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
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 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
Entamoeba histolytica serine/threonine- protein kinase 6, 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
Plasmodium yoelii putative 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
Cryptosporidium parvum 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
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
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
Neospora caninum hypothetical protein 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
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
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
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.0338 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.6507 0.6385
Giardia lamblia Aurora kinase 0.0068 0.0338 0.5
Trypanosoma brucei aurora B kinase 0.0068 0.0338 0.052
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.051 0.0178
Toxoplasma gondii prolyl endopeptidase 0.0141 0.6507 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.051 0.0784
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.051 0.0784
Trypanosoma brucei prolyl endopeptidase 0.0141 0.6507 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0338 0.5
Echinococcus granulosus prolyl endopeptidase 0.0141 0.6507 0.6385
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0338 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.051 0.0178
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.051 0.0784
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.0338 0.5
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0338 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0182 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.0338 0.5
Leishmania major protein kinase, putative 0.0068 0.0338 0.052
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.051 0.0784
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.0338 0.052
Entamoeba histolytica protein kinase, putative 0.0068 0.0338 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0182 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0064 0 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.051 0.0279
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.051 0.0784
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.0338 0.5
Entamoeba histolytica protein kinase, putative 0.0068 0.0338 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0064 0 0.5
Entamoeba histolytica protein kinase , putative 0.0068 0.0338 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0182 1 1
Brugia malayi prolyl oligopeptidase family protein 0.007 0.051 0.0178
Trypanosoma cruzi prolyl endopeptidase 0.0141 0.6507 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.051 0.0178
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.0338 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0141 0.6507 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0141 0.6507 0.6385
Echinococcus multilocularis prolyl endopeptidase 0.0141 0.6507 0.6385
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0114 0.4241 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.0338 0.5
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.0338 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0182 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0141 0.6507 0.6385
Loa Loa (eye worm) prolyl oligopeptidase 0.0182 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0141 0.6507 0.6385

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.17 nM Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay ChEMBL. 22803810
IC50 (binding) = 3.17 nM In Vitro Aurora A Activity Assay (DiscoverX) BINDINGDB. 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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.