TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 183.206 | Formula: C12H9NO
H donors: 1 H acceptors: 2 LogP: 1.61 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: OCC#Cc1ccc2c(c1)cncc2
InChi: 1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2
InChiKey: WXHANIFKRWTEBS-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	maternal embryonic leucine zipper kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_133787	All targets in OG5_133787
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_133787	All targets in OG5_133787
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_133787	All targets in OG5_133787
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	Get druggable targets OG5_133787	All targets in OG5_133787
Schistosoma japonicum	ko:K08799 maternal embryonic leucine zipper kinase, putative	Get druggable targets OG5_133787	All targets in OG5_133787
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	Get druggable targets OG5_133787	All targets in OG5_133787
Schistosoma mansoni	serine/threonine kinase	Get druggable targets OG5_133787	All targets in OG5_133787
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_133787	All targets in OG5_133787
Schistosoma japonicum	gsx family homeobox protein; serine/threonine kinase	Get druggable targets OG5_133787	All targets in OG5_133787
Echinococcus granulosus	maternal embryonic leucine zipper kinase	Get druggable targets OG5_133787	All targets in OG5_133787

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	survival motor neuron protein 1	0.0248	1	1
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.0148	0.5851	0.5652
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1578	0.2025
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1578	0.1307
Echinococcus granulosus	geminin	0.0195	0.7793	0.7722
Trichomonas vaginalis	helicase, putative	0.0013	0.026	0.043
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0099	0.3822	0.3623
Schistosoma mansoni	serine/threonine kinase	0.0148	0.5851	0.7507
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0049	0.1762	0.1497
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.3822	0.6527
Schistosoma mansoni	cpg binding protein	0.0061	0.2246	0.2882
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1747	0.1351
Schistosoma mansoni	survival motor neuron protein	0.0051	0.1815	0.2329
Schistosoma mansoni	hypothetical protein	0.0195	0.7793	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0018	0.0458	0.0151
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.1815	0.1431
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1578	0.1307
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.026	0.043
Plasmodium falciparum	zinc finger protein, putative	0.0007	0	0.5
Brugia malayi	CXXC zinc finger family protein	0.0058	0.211	0.1739
Schistosoma mansoni	hypothetical protein	0.0051	0.1815	0.2329
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.2417	0.5
Loa Loa (eye worm)	hypothetical protein	0.0248	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.1762	0.2261
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.2417	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0013	0.026	0.043
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0049	0.1762	0.1497
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0049	0.1762	0.1497
Trichomonas vaginalis	CAMK family protein kinase	0.0148	0.5851	1
Echinococcus multilocularis	cpg binding protein	0.0061	0.2246	0.1996
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.2417	0.2173
Brugia malayi	Kinase associated domain 1 family protein	0.0049	0.1747	0.1359
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0099	0.3822	0.3623
Echinococcus multilocularis	geminin	0.0195	0.7793	0.7722
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.2417	0.5
Echinococcus granulosus	calcium activated potassium channel	0.0049	0.1762	0.1497
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0058	0.211	0.1731
Schistosoma mansoni	hypothetical protein	0.0049	0.1747	0.2241
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1578	0.1183
Schistosoma mansoni	hypothetical protein	0.0195	0.7793	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0061	0.0078
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.026	0.043
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0109	0.425	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1578	0.1307
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0018	0.0458	0.0151
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0049	0.1762	0.1497
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1578	0.2025
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0014	0.0312	0.04
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.1762	0.2261
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Brugia malayi	Protein kinase domain containing protein	0.0148	0.5851	0.5656
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.2417	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.2417	0.2173
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.1762	0.2261
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1578	0.1307
Echinococcus multilocularis	survival motor neuron protein 1	0.0248	1	1
Echinococcus multilocularis	hypothetical protein	0.0049	0.1747	0.1481
Entamoeba histolytica	hypothetical protein	0.0007	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.026	0.043
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.1762	0.2261
Echinococcus multilocularis	calcium activated potassium channel	0.0049	0.1762	0.1497
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.026	0.043
Schistosoma mansoni	cpg binding protein	0.0061	0.2246	0.2882
Schistosoma mansoni	hypothetical protein	0.0049	0.1747	0.2241
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.2417	0.3102
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.2417	0.3102
Echinococcus granulosus	cpg binding protein	0.0061	0.2246	0.1996
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0013	0.026	0.043
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.1762	0.2261
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1578	0.1174
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Onchocerca volvulus		0.0058	0.211	1
Trichomonas vaginalis	conserved hypothetical protein	0.0013	0.026	0.043
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.026	0.043
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.2417	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.3822	0.6527
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0013	0.026	0.043
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0122	0.4792	0.6148
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1578	0.2025
Schistosoma mansoni	cpg binding protein	0.0058	0.211	0.2707

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of MELK (unknown origin) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis	ChEMBL.	25589926
IC50 (binding)	= 3.1 uM	Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis	ChEMBL.	25589926

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: CHEMBL3355067

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 946977