TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.427 | Formula: C20H21N7O
H donors: 2 H acceptors: 4 LogP: 2.16 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN(CC(=O)Nc1n[nH]c2c1ccc(c2)c1nnn(c1)Cc1ccccc1)C
InChi: 1S/C20H21N7O/c1-26(2)13-19(28)21-20-16-9-8-15(10-17(16)22-24-20)18-12-27(25-23-18)11-14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H2,21,22,24,28)
InChiKey: UIZGOEDLEJDOIA-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 B	Starlite/ChEMBL	No references
Homo sapiens	serine/threonine kinase 17a	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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
Echinococcus multilocularis	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
Brugia malayi	serine/threonine kinase 12	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
Plasmodium yoelii	Protein kinase domain, putative	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 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
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
Toxoplasma gondii	aurora 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
Plasmodium yoelii	putative 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
Echinococcus granulosus	serine:threonine protein kinase 12 B	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
Trypanosoma cruzi	aurora B 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
Schistosoma japonicum	Serine/threonine-protein kinase 17B, putative	Get druggable targets OG5_135071	All targets in OG5_135071
Trypanosoma congolense	aurora B 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
Plasmodium knowlesi	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
Giardia lamblia	Aurora 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
Leishmania mexicana	protein 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
Schistosoma mansoni	serine/threonine 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
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
Loa Loa (eye worm)	AUR 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
Trypanosoma brucei gambiense	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
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_135071	All targets in OG5_135071
Echinococcus multilocularis	serine:threonine protein kinase 12 B	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
Entamoeba histolytica	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
Entamoeba histolytica	serine/threonine- protein kinase 6, 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

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
Schistosoma mansoni	serine/threonine protein kinase	0.0545	0.1737	0.1737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0098	0.4648
Echinococcus multilocularis	microtubule associated protein 2	0.0694	0.2223	0.3158
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.3055	0.996	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0045	0.0098	0.0338
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0904	0.2911	0.4134
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0904	0.2911	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0159	0.0159
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0916	0.295	0.2962
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0916	0.295	0.4191
Giardia lamblia	Aurora kinase	0.008	0.0212	1
Loa Loa (eye worm)	hypothetical protein	0.3055	0.996	1
Echinococcus multilocularis	tumor protein p63	0.034	0.1063	0.151
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.006	0.2856
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.008	0.0212	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0036	0.0068	0.0234
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0045	0.0098	0.4648
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0159	0.0159
Plasmodium falciparum	serine/threonine protein kinase, putative	0.008	0.0212	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0159	0.0159
Trichomonas vaginalis	AGC family protein kinase	0.008	0.0212	1
Schistosoma mansoni	vam6/vps39 related	0.0904	0.2911	0.2911
Schistosoma mansoni	hypothetical protein	0.0904	0.2911	0.2911
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.003	0.1431
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0159	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0904	0.2911	0.2922
Trypanosoma brucei	aurora B kinase	0.008	0.0212	0.0727
Loa Loa (eye worm)	phosphatidylinositol 3	0.0045	0.0098	0.0099
Schistosoma mansoni	protein kinase	0.0916	0.295	0.295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.003	0.1425
Entamoeba histolytica	protein kinase, putative	0.008	0.0212	1
Echinococcus granulosus	tumor protein p63	0.034	0.1063	0.1067
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0021	0.002	0.007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.006	0.2856
Trichomonas vaginalis	AGC family protein kinase	0.008	0.0212	1
Schistosoma mansoni	protein kinase	0.2164	0.704	0.704
Loa Loa (eye worm)	hypothetical protein	0.0904	0.2911	0.2922
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0068	0.3217
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0045	0.0098	0.4648
Trypanosoma cruzi	aurora B kinase, putative	0.008	0.0212	0.0727
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.008	0.0212	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0904	0.2911	0.2922
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0045	0.0098	0.0099
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0159	0.0159
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0904	0.2911	0.2911
Entamoeba histolytica	protein kinase, putative	0.008	0.0212	1
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0916	0.295	0.2962
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0039	0.1834
Echinococcus granulosus	protein kinase	0.2164	0.704	0.7068
Echinococcus granulosus	aurora kinase A	0.008	0.0212	0.0212
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.008	0.0212	0.5
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.008	0.0212	0.0212
Brugia malayi	RNA binding protein	0.0064	0.0159	0.0159
Echinococcus multilocularis	aurora kinase A	0.008	0.0212	0.0301
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0916	0.295	0.4191
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0098	0.4648
Brugia malayi	serine/threonine-protein kinase 6	0.008	0.0212	0.0212
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.008	0.0212	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0045	0.0098	0.0098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0068	0.3217
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0039	0.1834
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0904	0.2911	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0113	0.0114
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0159	0.016
Echinococcus granulosus	microtubule associated protein 2	0.0694	0.2223	0.2232
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0159	0.016
Brugia malayi	Temporarily assigned gene name protein 59	0.0904	0.2911	0.2911
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0045	0.0098	0.0338
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0904	0.2911	0.2911
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0916	0.295	0.2962
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.006	0.2856
Loa Loa (eye worm)	AUR protein kinase	0.008	0.0212	0.0212
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0068	0.3217
Onchocerca volvulus		0.0904	0.2911	1
Schistosoma mansoni	serine/threonine protein kinase	0.0916	0.295	0.295
Schistosoma mansoni	protein kinase	0.008	0.0212	0.0212
Trichomonas vaginalis	AGC family protein kinase	0.008	0.0212	1
Brugia malayi	MH2 domain containing protein	0.012	0.0344	0.0344
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.006	0.2856
Brugia malayi	Protein kinase domain containing protein	0.0916	0.295	0.295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0038	0.1792
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.003	0.1425
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0916	0.295	0.2962
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0077	0.3626
Toxoplasma gondii	aurora kinase	0.008	0.0212	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0045	0.0098	0.0338
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0036	0.0068	0.0234
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0159	0.0159
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0019	0.0012	0.0041
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0098	0.4648
Trichomonas vaginalis	AGC family protein kinase	0.008	0.0212	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0039	0.1834
Schistosoma mansoni	serine/threonine protein kinase	0.0916	0.295	0.295
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0904	0.2911	0.2922
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.003	0.1431
Entamoeba histolytica	protein kinase domain containing protein	0.008	0.0212	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.003	0.1431
Leishmania major	protein kinase, putative	0.008	0.0212	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0036	0.0068	0.3223
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.005	0.2346
Schistosoma mansoni	serine/threonine protein kinase	0.008	0.0212	0.0212
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.006	0.2856
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0038	0.1792
Schistosoma mansoni	protein kinase	0.3067	1	1
Loa Loa (eye worm)	AUR protein kinase	0.008	0.0212	0.0212
Echinococcus granulosus	Vam6:Vps39 protein	0.0904	0.2911	0.2922
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0113	0.0113
Brugia malayi	serine/threonine kinase 12	0.008	0.0212	0.0212
Echinococcus multilocularis		0.2164	0.704	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.006	0.2856
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0045	0.0098	0.014
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.2164	0.704	0.7068
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.0344	0.0345
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0045	0.0098	0.0098
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0159	0.016
Schistosoma mansoni	microtubule-associated protein tau	0.0694	0.2223	0.2223
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.008	0.0212	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0045	0.0098	0.0338
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0159	0.0226
Schistosoma mansoni	rap gtpase-activating protein	0.0904	0.2911	0.2911
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0159	0.016
Entamoeba histolytica	protein kinase , putative	0.008	0.0212	1
Brugia malayi	TAR-binding protein	0.0064	0.0159	0.0159
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0916	0.295	0.4191
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.0344	0.0345
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.006	0.2856
Brugia malayi	hypothetical protein	0.0904	0.2911	0.2911
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0904	0.2911	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0068	0.3217
Brugia malayi	serine/threonine protein kinase 6	0.008	0.0212	0.0212
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0068	0.3217
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.003	0.1425
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0046	0.2195
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.003	0.1431
Loa Loa (eye worm)	AUR protein kinase	0.008	0.0212	0.0212

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12	ChEMBL.	No reference
Ki (functional)	= 6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A	ChEMBL.	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: CHEMBL1972795

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1611138