TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.392 | Formula: C18H22N4O4
H donors: 2 H acceptors: 4 LogP: 1.52 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)cc(c1)c1cnc(c(n1)N1CCC(CC1)C(=O)O)N
InChi: 1S/C18H22N4O4/c1-25-13-7-12(8-14(9-13)26-2)15-10-20-16(19)17(21-15)22-5-3-11(4-6-22)18(23)24/h7-11H,3-6H2,1-2H3,(H2,19,20)(H,23,24)
InChiKey: SNJGUTSRBTYLSN-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	NIMA-related kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Giardia lamblia	Kinase, NEK	Get druggable targets OG5_129446	All targets in OG5_129446
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_129446	All targets in OG5_129446
Plasmodium vivax	NIMA-related protein kinase (Pfnek-1), putative	Get druggable targets OG5_129446	All targets in OG5_129446
Theileria parva	NIMA-related protein kinase, putative	Get druggable targets OG5_129446	All targets in OG5_129446
Cryptosporidium hominis	NEK2 protein	Get druggable targets OG5_129446	All targets in OG5_129446
Giardia lamblia	Kinase, NEK	Get druggable targets OG5_129446	All targets in OG5_129446
Cryptosporidium parvum	NEK2 protein, putative	Get druggable targets OG5_129446	All targets in OG5_129446
Plasmodium falciparum	NIMA related kinase 1	Get druggable targets OG5_129446	All targets in OG5_129446
Plasmodium knowlesi	NIMA related kinase 1, putative	Get druggable targets OG5_129446	All targets in OG5_129446
Giardia lamblia	Kinase, NEK	Get druggable targets OG5_129446	All targets in OG5_129446
Candida albicans	likely protein kinase similar to S. cerevisiae KIN3 (YAR018C)	Get druggable targets OG5_129446	All targets in OG5_129446
Candida albicans	likely protein kinase similar to S. cerevisiae KIN3 (YAR018C)	Get druggable targets OG5_129446	All targets in OG5_129446
Babesia bovis	protein kinase domain containing protein	Get druggable targets OG5_129446	All targets in OG5_129446
Plasmodium berghei	NIMA related kinase 1, putative	Get druggable targets OG5_129446	All targets in OG5_129446
Plasmodium yoelii	NIMA-related protein kinase	Get druggable targets OG5_129446	All targets in OG5_129446
Neospora caninum	MGC81305 protein, related	Get druggable targets OG5_129446	All targets in OG5_129446
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_129446	All targets in OG5_129446
Toxoplasma gondii	NIMA-related protein kinase NIMA1	Get druggable targets OG5_129446	All targets in OG5_129446

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Giardia lamblia	Kinase, NEK	NIMA-related kinase 2	388 aa	312 aa	25.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	STE family protein kinase	0.0124	0.32	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0965	0.0918
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0728	0.1656
Echinococcus multilocularis	musashi	0.0031	0.042	0.037
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0041	0.0728	0.1656
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0052	0.0052
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0497	0.0875
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.0728	0.1656
Schistosoma mansoni	alpha glucosidase	0.0041	0.0728	0.068
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0728	0.1656
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0185	0.4983	0.4956
Brugia malayi	Importin beta-1 subunit	0.0033	0.0497	0.0998
Echinococcus multilocularis	snurportin 1	0.0354	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.1213	0.2435
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.0728	1
Echinococcus granulosus	lamin	0.0031	0.042	0.037
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0312	0.15
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0052	0.0105
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0676	0.1357
Giardia lamblia	Kinase, NEK	0.0124	0.32	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.042	0.042
Schistosoma mansoni	intermediate filament proteins	0.0031	0.042	0.037
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0728	0.1656
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0676	0.0676
Loa Loa (eye worm)	hypothetical protein	0.003	0.0404	0.0404
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.042	0.0843
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0497	0.0447
Brugia malayi	RNA, U transporter 1	0.0094	0.2308	0.4632
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0312	0.0248
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0497	0.0447
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0024	0.0238	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1213	0.1213
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0965	0.1937
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0312	0.15
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.1213	0.1213
Schistosoma mansoni	lamin	0.0031	0.042	0.037
Schistosoma mansoni	ran	0.0024	0.0238	0.0187
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.042	0.042
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0728	1
Echinococcus multilocularis	lamin	0.0031	0.042	0.037
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0185	0.4983	0.4983
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0497	0.5288
Trichomonas vaginalis	AGC family protein kinase	0.0124	0.32	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0024	0.0238	0.0478
Onchocerca volvulus		0.0107	0.2677	1
Toxoplasma gondii	NIMA-related protein kinase NIMA1	0.0124	0.32	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0965	0.0918
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0354	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.1213	0.2435
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0497	0.0875
Trypanosoma brucei	glucosidase, putative	0.0041	0.0728	1
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0024	0.0238	0.0187
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0728	1
Schistosoma mansoni	alpha-glucosidase	0.0159	0.4221	0.4191
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0041	0.0728	0.068
Plasmodium falciparum	NIMA related kinase 1	0.0124	0.32	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.0728	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.0728	0.1656
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.042	0.042
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0497	0.0497
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0041	0.0728	0.0728
Brugia malayi	intermediate filament protein	0.0031	0.042	0.0843
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0024	0.0238	0.0238
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0965	0.0965
Echinococcus granulosus	lysosomal alpha glucosidase	0.0185	0.4983	0.4956
Plasmodium falciparum	importin beta, putative	0.0033	0.0497	0.0875
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0052	0.0052
Schistosoma mansoni	importin beta-1	0.0033	0.0497	0.0447
Echinococcus granulosus	intermediate filament protein	0.0031	0.042	0.037
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0965	0.0918
Giardia lamblia	Kinase, NEK	0.0124	0.32	1
Echinococcus granulosus	lamin dm0	0.0031	0.042	0.037
Schistosoma mansoni	alpha-glucosidase	0.0159	0.4221	0.4191
Schistosoma mansoni	hypothetical protein	0.0039	0.0676	0.0627
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0965	0.0918
Entamoeba histolytica	hypothetical protein	0.0027	0.0312	0.15
Giardia lamblia	Kinase, NEK	0.0124	0.32	1
Leishmania major	alpha glucosidase II subunit, putative	0.0041	0.0728	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0041	0.0728	0.068
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0728	0.1656
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0965	0.0918
Echinococcus multilocularis	lamin dm0	0.0031	0.042	0.037
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0185	0.4983	0.4956
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0041	0.0728	0.1462
Plasmodium vivax	NIMA-related protein kinase (Pfnek-1), putative	0.0124	0.32	1
Schistosoma mansoni	hypothetical protein	0.0354	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0965	0.0918
Schistosoma mansoni	lamin	0.0031	0.042	0.037
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0965	0.0918
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0497	0.5288
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0728	0.1656
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0185	0.4983	1
Schistosoma mansoni	ran	0.0024	0.0238	0.0187
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0312	0.0248
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0041	0.0728	0.1656
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0041	0.0728	0.1656
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0312	0.0248
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0052	0.0105

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.9 uM	Inhibition of NEK2 by microfluidic assay	ChEMBL.	20936789

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: CHEMBL1277201

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 1192384