TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.367 | Formula: C14H16N4O2S
H donors: 2 H acceptors: 4 LogP: 1.25 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C1CCN(CC1)c1nc(cnc1N)c1cscc1
InChi: 1S/C14H16N4O2S/c15-12-13(18-4-1-9(2-5-18)14(19)20)17-11(7-16-12)10-3-6-21-8-10/h3,6-9H,1-2,4-5H2,(H2,15,16)(H,19,20)
InChiKey: JXUGAFLZJNWCFB-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
Plasmodium berghei	NIMA related kinase 1, 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
Neospora caninum	MGC81305 protein, related	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
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
Plasmodium yoelii	NIMA-related protein kinase	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
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
Toxoplasma gondii	NIMA-related protein kinase NIMA1	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 knowlesi	NIMA related kinase 1, putative	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
Trichomonas vaginalis	STE family protein kinase	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
Theileria parva	NIMA-related protein kinase, putative	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
Loa Loa (eye worm)	hypothetical protein	0.0346	0.1196	0.0644
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0346	0.1196	0.0916
Leishmania major	cathepsin L-like protease	0.0394	0.1494	0.1763
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1196	0.0916
Giardia lamblia	Cathepsin B precursor	0.0619	0.2887	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Echinococcus multilocularis	cathepsin L cysteine protease	0.0346	0.1196	0.0916
Entamoeba histolytica	cysteine proteinase, putative	0.0346	0.1196	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Onchocerca volvulus		0.0346	0.1196	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Brugia malayi	Cathepsin L-like precursor	0.0249	0.059	0.0292
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Onchocerca volvulus		0.0346	0.1196	1
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1196	0.0916
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1196	0.0916
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Echinococcus granulosus	cathepsin l1	0.0249	0.059	0.0292
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0346	0.1196	0.3444
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0619	0.2887	0.2661
Trypanosoma cruzi	cysteine proteinase, putative	0.0203	0.0308	0.0308
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0249	0.059	0.1096
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1196	0.0916
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0619	0.2887	0.2887
Echinococcus granulosus	cathepsin l1	0.0346	0.1196	0.0916
Onchocerca volvulus		0.0346	0.1196	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0394	0.1494	0.1494
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0619	0.2887	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Loa Loa (eye worm)	ctsf protein	0.0346	0.1196	0.0644
Entamoeba histolytica	cysteine proteinase, putative	0.0346	0.1196	1
Brugia malayi	Cathepsin L-like precursor	0.0249	0.059	0.0292
Echinococcus multilocularis	cysteine protease	0.0346	0.1196	0.0916
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Onchocerca volvulus		0.0346	0.1196	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0346	0.1196	0.0644
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0346	0.1196	0.0916
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0249	0.059	0.0292
Schistosoma mansoni	cathepsin F (C01 family)	0.0346	0.1196	0.0916
Trypanosoma cruzi	cysteine peptidase, putative	0.0346	0.1196	0.1196
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Giardia lamblia	Cathepsin B precursor	0.0619	0.2887	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0249	0.059	0.1096
Loa Loa (eye worm)	cysteine protease	0.0346	0.1196	0.0644
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0203	0.0308	0.0308
Leishmania major	cathepsin L-like protease	0.0394	0.1494	0.1763
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Trypanosoma cruzi	cysteine proteinase, putative	0.0203	0.0308	0.0308
Plasmodium vivax	vivapain-2	0.0346	0.1196	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0346	0.1196	1
Giardia lamblia	Cathepsin B precursor	0.0619	0.2887	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0346	0.1196	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0394	0.1494	0.1494
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1196	0.0916
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0346	0.1196	0.0644
Schistosoma mansoni	cathepsin F (C01 family)	0.0249	0.059	0.0292
Leishmania major	cathepsin L-like protease	0.0394	0.1494	0.1763
Plasmodium vivax	vivapain-2	0.0346	0.1196	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0346	0.1196	0.0916
Onchocerca volvulus		0.0346	0.1196	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Onchocerca volvulus	Cathepsin L homolog	0.0346	0.1196	1
Toxoplasma gondii	cathepsin B	0.0619	0.2887	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0297	0.0888	0.0888
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Onchocerca volvulus	Cathepsin F homolog	0.0346	0.1196	1
Loa Loa (eye worm)	fibroinase	0.0346	0.1196	0.0644
Entamoeba histolytica	cysteine proteinase, putative	0.0249	0.059	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0346	0.1196	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0346	0.1196	0.3444
Loa Loa (eye worm)	cathepsin B	0.0619	0.2887	0.2441
Trypanosoma cruzi	cysteine peptidase, putative	0.0203	0.0308	0.0308
Echinococcus multilocularis	cathepsin L cysteine protease	0.0346	0.1196	0.0916
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Brugia malayi	Cathepsin L-like precursor	0.0346	0.1196	0.0916
Schistosoma mansoni	cathepsin F (C01 family)	0.0346	0.1196	0.0916
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1764	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0346	0.1196	0.3444
Echinococcus multilocularis	cathepsin b	0.1764	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1764	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1764	1	1
Entamoeba histolytica	cysteine protease, putative	0.0346	0.1196	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0619	0.2887	1
Echinococcus multilocularis	cathepsin b	0.1764	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0346	0.1196	0.0916
Onchocerca volvulus		0.0346	0.1196	1
Brugia malayi	cathepsin L-like precursor	0.0249	0.059	0.0292
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0346	0.1196	0.3444
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Trypanosoma cruzi	cruzipain precursor, putative	0.0394	0.1494	0.1494
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0394	0.1494	0.46
Onchocerca volvulus	Cathepsin L homolog	0.0346	0.1196	1
Trypanosoma cruzi	cysteine protease, putative	0.0203	0.0308	0.0308
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0619	0.2887	1
Echinococcus granulosus	cathepsin b	0.1764	1	1
Loa Loa (eye worm)	hypothetical protein	0.1764	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0394	0.1494	0.1494
Echinococcus multilocularis	cysteine protease	0.0346	0.1196	0.0916
Brugia malayi	Papain family cysteine protease containing protein	0.0346	0.1196	0.0916
Echinococcus granulosus	cathepsin b	0.1764	1	1
Onchocerca volvulus		0.0346	0.1196	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.2 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: CHEMBL1276935

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 937705