TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.382 | Formula: C20H19N3O5
H donors: 2 H acceptors: 4 LogP: 2.2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(OC)cc(cc1OC)c1cnc(c(n1)c1ccc(cc1)C(=O)O)N
InChi: 1S/C20H19N3O5/c1-26-15-8-13(9-16(27-2)18(15)28-3)14-10-22-19(21)17(23-14)11-4-6-12(7-5-11)20(24)25/h4-10H,1-3H3,(H2,21,22)(H,24,25)
InChiKey: JOVBKEMPKRSFDQ-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
Toxoplasma gondii	NIMA-related protein kinase NIMA1	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
Plasmodium vivax	NIMA-related protein kinase (Pfnek-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
Neospora caninum	MGC81305 protein, related	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
Trichomonas vaginalis	AGC family protein kinase	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 falciparum	NIMA related kinase 1	Get druggable targets OG5_129446	All targets in OG5_129446
Giardia lamblia	Kinase, NEK	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
Cryptosporidium parvum	NEK2 protein, putative	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
Cryptosporidium hominis	NEK2 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
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
Plasmodium yoelii	NIMA-related protein kinase	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
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.4963	1
Trichomonas vaginalis	STE family protein kinase	0.0124	0.8903	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.2332	0.4699
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0687	0.1384
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4963	1
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.4963	0.4963
Toxoplasma gondii	NIMA-related protein kinase NIMA1	0.0124	0.8903	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0687	0.1384
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.2332	0.2332
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.4963	0.4963
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.375	0.375
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4963	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0687	0.1384
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.375	0.375
Trichomonas vaginalis	AGC family protein kinase	0.0124	0.8903	0.5
Giardia lamblia	Kinase, NEK	0.0124	0.8903	0.5
Giardia lamblia	Kinase, NEK	0.0124	0.8903	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0687	0.1384
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.4963	0.4963
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4963	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0687	0.0687
Echinococcus granulosus	tar DNA binding protein	0.0074	0.4963	1
Brugia malayi	RNA binding protein	0.0074	0.4963	0.4963
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0687	0.0687
Schistosoma mansoni	hypothetical protein	0.0018	0.0687	0.1384
Brugia malayi	TAR-binding protein	0.0074	0.4963	0.4963
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0687	0.0687
Plasmodium vivax	NIMA-related protein kinase (Pfnek-1), putative	0.0124	0.8903	0.5
Plasmodium falciparum	NIMA related kinase 1	0.0124	0.8903	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0687	0.0687
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.375	0.375
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.375	0.375
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4963	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0687	0.1384
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4963	1
Giardia lamblia	Kinase, NEK	0.0124	0.8903	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0687	0.1384
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0687	0.1384
Loa Loa (eye worm)	RNA binding protein	0.0074	0.4963	0.4963
Echinococcus granulosus	GPCR family 2	0.0018	0.0687	0.1384
Schistosoma mansoni	hypothetical protein	0.0018	0.0687	0.1384
Loa Loa (eye worm)	hypothetical protein	0.004	0.2332	0.2332

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.71 uM	Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay	ChEMBL.	20936789
IC50 (binding)	= 1.6 uM	Inhibition of NEK2 assessed as inhibition of substrate phosphorylation	ChEMBL.	20936789
IC50 (binding)	= 2.3 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: CHEMBL1236145

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 1192273