TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 382.415 | Formula: C23H18N4O2
H donors: 3 H acceptors: 4 LogP: 5.11 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(cc1)Nc1nccc(n1)Nc1ccccc1c1ccccc1
InChi: 1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27)
InChiKey: RSUKUXYTJJCQKG-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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
Giardia lamblia	Aurora 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
Entamoeba histolytica	protein 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
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
Plasmodium berghei	serine/threonine 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 yoelii	putative 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
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
Brugia malayi	serine/threonine-protein kinase 6	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
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
Leishmania infantum	protein kinase, putative	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
Leishmania donovani	Aurora I-related 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
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
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
Entamoeba histolytica	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
Echinococcus granulosus	aurora kinase A	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma mansoni	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
Brugia malayi	serine/threonine protein kinase 6	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
Echinococcus multilocularis	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
Schistosoma japonicum	ko:K08850 aurora 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
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
Echinococcus granulosus	serine:threonine protein kinase 12 B	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
Trypanosoma brucei	aurora B 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
Echinococcus multilocularis	serine:threonine protein kinase 12 B	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
Trypanosoma brucei gambiense	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0474	0.0474
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.351	0.509
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.351	0.351
Loa Loa (eye worm)	transcription factor SMAD2	0.0112	0.6896	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0474	0.0474
Mycobacterium ulcerans	acyl-CoA synthetase	0.0022	0.0965	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0594	0.0861
Brugia malayi	serine/threonine protein kinase 6	0.0068	0.4016	0.5823
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0474	0.0474
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.2586	0.375
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.4016	0.5
Trypanosoma brucei	aurora B kinase	0.0068	0.4016	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.2586	0.375
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.351	0.351
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0022	0.0965	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.2586	0.375
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0022	0.0965	1
Entamoeba histolytica	protein kinase domain containing protein	0.0068	0.4016	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0594	0.0861
Entamoeba histolytica	protein kinase, putative	0.0068	0.4016	1
Loa Loa (eye worm)	AUR protein kinase	0.0068	0.4016	0.5823
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0474	0.0474
Loa Loa (eye worm)	MH2 domain-containing protein	0.0112	0.6896	1
Echinococcus granulosus	aurora kinase A	0.0068	0.4016	0.4016
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0965	0.14
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0594	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0022	0.0965	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0965	0.14
Entamoeba histolytica	protein kinase , putative	0.0068	0.4016	1
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.351	0.351
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0594	0.0861
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0022	0.0965	1
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0068	0.4016	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0022	0.0965	0.5
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0068	0.4016	0.4016
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0594	0.0861
Loa Loa (eye worm)	AUR protein kinase	0.0068	0.4016	0.5823
Giardia lamblia	Aurora kinase	0.0068	0.4016	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0965	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0474	0.0687
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0068	0.4016	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.351	0.351
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0022	0.0965	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0965	0.14
Mycobacterium ulcerans	hypothetical protein	0.0022	0.0965	1
Toxoplasma gondii	aurora kinase	0.0068	0.4016	0.5
Brugia malayi	RNA binding protein	0.0061	0.351	0.509
Onchocerca volvulus		0.0022	0.0965	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0965	0.14
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0068	0.4016	1
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.351	0.509
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.4016	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.1608	0.2332
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0594	0.0861
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0594	0.139
Schistosoma mansoni	hypothetical protein	0.0032	0.1608	0.1608
Schistosoma mansoni	protein kinase	0.0068	0.4016	0.4016
Brugia malayi	TAR-binding protein	0.0061	0.351	0.509
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.4016	0.5
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0068	0.4016	1
Leishmania major	protein kinase, putative	0.0068	0.4016	1
Brugia malayi	serine/threonine kinase 12	0.0068	0.4016	0.5823
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0068	0.4016	1
Entamoeba histolytica	protein kinase, putative	0.0068	0.4016	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0474	0.0474
Echinococcus multilocularis	geminin	0.0158	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0965	0.14
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0022	0.0965	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.351	0.351
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.4016	0.4016
Schistosoma mansoni	hypothetical protein	0.0015	0.0474	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2586	0.375
Echinococcus multilocularis	aurora kinase A	0.0068	0.4016	0.4016
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0474	0.0687
Trypanosoma cruzi	aurora B kinase, putative	0.0068	0.4016	0.5
Brugia malayi	serine/threonine-protein kinase 6	0.0068	0.4016	0.5823
Mycobacterium ulcerans	acyl-CoA synthetase	0.0022	0.0965	1
Brugia malayi	MH2 domain containing protein	0.0112	0.6896	1
Schistosoma mansoni	hypothetical protein	0.0158	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0474	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1608	0.2332
Echinococcus granulosus	GPCR family 2	0.0015	0.0474	0.0474
Schistosoma mansoni	hypothetical protein	0.0158	1	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0474	0.0474
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.4016	0.5
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0068	0.4016	0.4016
Loa Loa (eye worm)	RNA binding protein	0.0061	0.351	0.509
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0474	0.0474
Echinococcus granulosus	tar DNA binding protein	0.0061	0.351	0.351
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0474	0.0474
Mycobacterium ulcerans	acyl-CoA synthetase	0.0022	0.0965	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0965	0.14
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.351	0.509
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.351	0.351
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0474	0.0687
Loa Loa (eye worm)	AUR protein kinase	0.0068	0.4016	0.5823

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 149 nM	Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay	ChEMBL.	22803810
IC50 (binding)	= 149 nM	Isothermal titration calorimetry (ITC)	BINDINGDB.	No reference
IC50 (binding)	= 149 nM	In Vitro Aurora A Activity Assay (DiscoverX)	BINDINGDB.	No reference
IC50 (binding)	= 149 nM	Protein Crystallography Inhibitory Activity Assay	BINDINGDB.	No reference
Kd (binding)	= 299 nM	Isothermal titration calorimetry (ITC)	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

ChEMBL: CHEMBL2170586

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.

Detailed information for compound 1684217