TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 560.371 | Formula: C24H13F9N4O2
H donors: 2 H acceptors: 4 LogP: 6.69 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Oc1ccc(cc1C(=O)Nc1cccc(c1)C(F)(F)F)n1nnc(c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi: 1S/C24H13F9N4O2/c25-22(26,27)13-2-1-3-16(9-13)34-21(39)18-10-17(4-5-20(18)38)37-11-19(35-36-37)12-6-14(23(28,29)30)8-15(7-12)24(31,32)33/h1-11,38H,(H,34,39)
InChiKey: DEPNDBFGYSQTGT-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
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
Brugia malayi	serine/threonine protein kinase 6	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 mexicana	protein kinase, 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
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 vivax	serine/threonine protein kinase 6, 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
Plasmodium yoelii	Protein kinase domain, 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 falciparum	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
Leishmania braziliensis	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
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
Trypanosoma brucei gambiense	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
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
Trypanosoma brucei	aurora B 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
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
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
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
Leishmania major	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
Trichomonas vaginalis	AGC family 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
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
Trypanosoma congolense	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
Echinococcus multilocularis	serine:threonine protein kinase 12 B	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
Cryptosporidium hominis	protein kinase (EC 2.7.1.-) p46XlEg22	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
Plasmodium knowlesi	serine/threonine protein kinase, 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
Schistosoma japonicum	Serine/threonine-protein kinase 12, 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
Entamoeba histolytica	protein kinase domain containing protein	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
Schistosoma japonicum	ko:K08850 aurora kinase, putative	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	glutaminase	0.0236	0.2468	0.2468
Trichomonas vaginalis	AGC family protein kinase	0.0136	0.1312	0.5317
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0136	0.1312	1
Trichomonas vaginalis	ribokinase, putative	0.0101	0.0904	0.3665
Brugia malayi	jmjC domain containing protein	0.0082	0.0689	0.0689
Trypanosoma cruzi	adenosine kinase, putative	0.0887	1	1
Trypanosoma brucei	ribokinase, putative	0.0101	0.0904	0.0904
Trypanosoma brucei	ribokinase, putative	0.0101	0.0904	0.0904
Echinococcus multilocularis	adenosine kinase	0.0887	1	1
Schistosoma mansoni	adenosine kinase	0.0887	1	1
Entamoeba histolytica	protein kinase, putative	0.0136	0.1312	1
Toxoplasma gondii	kinase, pfkB family protein	0.0887	1	1
Echinococcus granulosus	adenosine kinase	0.0887	1	1
Onchocerca volvulus	Alhambra homolog	0.0025	0.0026	0.003
Loa Loa (eye worm)	hypothetical protein	0.0887	1	1
Leishmania major	adenosine kinase, putative	0.0887	1	1
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0101	0.0904	0.0904
Echinococcus multilocularis	aurora kinase A	0.0136	0.1312	0.1312
Schistosoma mansoni	serine/threonine protein kinase	0.0136	0.1312	0.1312
Brugia malayi	serine/threonine kinase 12	0.0136	0.1312	0.1312
Echinococcus granulosus	lysine specific demethylase 5A	0.003	0.0087	0.0087
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0025	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0026	0.0026
Trypanosoma brucei	adenosine kinase, putative	0.0887	1	1
Entamoeba histolytica	protein kinase, putative	0.0136	0.1312	1
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0101	0.0904	0.0904
Brugia malayi	serine/threonine-protein kinase 6	0.0136	0.1312	0.1312
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0025	0.0026	0.0026
Schistosoma mansoni	jumonji/arid domain-containing protein	0.003	0.0087	0.0087
Trypanosoma cruzi	adenosine kinase, putative	0.0101	0.0904	0.0904
Loa Loa (eye worm)	AUR protein kinase	0.0136	0.1312	0.1312
Trichomonas vaginalis	glutaminase, putative	0.0236	0.2468	1
Trichomonas vaginalis	ribokinase, putative	0.0101	0.0904	0.3665
Toxoplasma gondii	aurora kinase	0.0136	0.1312	0.1312
Brugia malayi	Ribokinase	0.0101	0.0904	0.0904
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0234	0.0234
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0101	0.0904	0.0904
Leishmania major	putative PfkB family sugar kinase	0.0101	0.0904	0.0904
Trichomonas vaginalis	AGC family protein kinase	0.0136	0.1312	0.5317
Echinococcus granulosus	PHD finger protein rhinoceros	0.0025	0.0026	0.0026
Trichomonas vaginalis	ribokinase, putative	0.0101	0.0904	0.3665
Echinococcus granulosus	ribokinase	0.0101	0.0904	0.0904
Entamoeba histolytica	protein kinase , putative	0.0136	0.1312	1
Brugia malayi	Bromodomain containing protein	0.0025	0.0026	0.0026
Loa Loa (eye worm)	jmjC domain-containing protein	0.0052	0.0336	0.0336
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0136	0.1312	1
Onchocerca volvulus		0.0101	0.0904	0.1024
Schistosoma mansoni	ribokinase	0.0101	0.0904	0.0904
Toxoplasma gondii	PHD-finger domain-containing protein	0.0025	0.0026	0.0026
Trypanosoma cruzi	adenosine kinase, putative	0.0887	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0136	0.1312	0.5317
Giardia lamblia	Ribokinase	0.0101	0.0904	0.683
Giardia lamblia	Aurora kinase	0.0136	0.1312	1
Trichomonas vaginalis	AGC family protein kinase	0.0136	0.1312	0.5317
Leishmania major	ribokinase, putative	0.0101	0.0904	0.0904
Echinococcus multilocularis	lysine specific demethylase 5A	0.003	0.0087	0.0087
Onchocerca volvulus		0.0786	0.883	1
Onchocerca volvulus	Ribokinase homolog	0.0101	0.0904	0.1024
Echinococcus granulosus	peregrin	0.0025	0.0026	0.0026
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0136	0.1312	1
Schistosoma mansoni	protein kinase	0.0136	0.1312	0.1312
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0082	0.0689	0.0689
Leishmania major	adenosine kinase-like protein	0.0101	0.0904	0.0904
Plasmodium vivax	hypothetical protein, conserved	0.0025	0.0026	0.0199
Echinococcus multilocularis	peregrin	0.0025	0.0026	0.0026
Trypanosoma cruzi	ribokinase, putative	0.0101	0.0904	0.0904
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0904	0.0904
Brugia malayi	PHD-finger family protein	0.0025	0.0026	0.0026
Loa Loa (eye worm)	AUR protein kinase	0.0136	0.1312	0.1312
Schistosoma mansoni	hypothetical protein	0.0025	0.0026	0.0026
Toxoplasma gondii	kinase, pfkB family protein	0.0101	0.0904	0.0904
Brugia malayi	glutaminase DH11.1	0.0236	0.2468	0.2468
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0136	0.1312	0.1312
Mycobacterium tuberculosis	Adenosine kinase	0.0101	0.0904	0.5
Plasmodium falciparum	phd finger protein, putative	0.0025	0.0026	0.0199
Leishmania major	protein kinase, putative	0.0136	0.1312	0.1312
Brugia malayi	hypothetical protein	0.0101	0.0904	0.0904
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.0101	0.0904	0.5
Brugia malayi	jmjC domain containing protein	0.003	0.0087	0.0087
Entamoeba histolytica	protein kinase domain containing protein	0.0136	0.1312	1
Schistosoma mansoni	adenosine kinase	0.0887	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0035	0.014	0.014
Loa Loa (eye worm)	glutaminase 2	0.0236	0.2468	0.2468
Mycobacterium leprae	Probable adenosine kinase adk	0.0101	0.0904	0.5
Mycobacterium tuberculosis	Ribokinase RbsK	0.0101	0.0904	0.5
Brugia malayi	serine/threonine protein kinase 6	0.0136	0.1312	0.1312
Echinococcus multilocularis	ribokinase	0.0101	0.0904	0.0904
Schistosoma mansoni	glutaminase	0.0236	0.2468	0.2468
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0136	0.1312	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.003	0.0087	0.0087
Echinococcus granulosus	jumonji domain containing protein	0.0035	0.014	0.014
Mycobacterium ulcerans	glutaminase	0.0236	0.2468	1
Echinococcus granulosus	aurora kinase A	0.0136	0.1312	0.1312
Trypanosoma brucei	aurora B kinase	0.0136	0.1312	0.1312
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0136	0.1312	1
Onchocerca volvulus	Putative pyridoxal kinase	0.0101	0.0904	0.1024
Trypanosoma cruzi	adenosine kinase, putative	0.0101	0.0904	0.0904
Toxoplasma gondii	PHD-finger domain-containing protein	0.0025	0.0026	0.0026
Trypanosoma brucei	adenosine kinase, putative	0.0887	1	1
Leishmania major	adenosine kinase-like protein	0.0101	0.0904	0.0904
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0136	0.1312	0.1312
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0.0904	0.3665
Trypanosoma cruzi	aurora B kinase, putative	0.0136	0.1312	0.1312
Loa Loa (eye worm)	jmjC domain-containing protein	0.003	0.0087	0.0087
Loa Loa (eye worm)	AUR protein kinase	0.0136	0.1312	0.1312
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0904	0.0904
Schistosoma mansoni	jumonji domain containing protein	0.0066	0.0493	0.0493
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0082	0.0689	0.0689
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.0026	0.0026
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0101	0.0904	0.0904

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.69 uM	Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs	ChEMBL.	25042560
IC50 (binding)	= 13.8 uM	Inhibition of Aurora B (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs	ChEMBL.	25042560
Inhibition (binding)	= 80.4 %	Inhibition of Aurora B (unknown origin) at 10 uM using [33P]-ATP and 10 uM ATP after 2 hrs	ChEMBL.	25042560
Inhibition (binding)	= 91 %	Inhibition of Aurora A (unknown origin) at 10 uM using [33P]-ATP and 10 uM ATP after 2 hrs	ChEMBL.	25042560

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: CHEMBL3322937

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 923824