TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.498 | Formula: C25H27F2N3O2
H donors: 3 H acceptors: 3 LogP: 5.32 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N[C@@H]1CC[C@H](CC1)Nc1c(cnc2c1cc(cc2)c1cc(F)c(c(c1)F)O)C(=O)C(C)C
InChi: 1S/C25H27F2N3O2/c1-13(2)24(31)19-12-29-22-8-3-14(15-10-20(26)25(32)21(27)11-15)9-18(22)23(19)30-17-6-4-16(28)5-7-17/h3,8-13,16-17,32H,4-7,28H2,1-2H3,(H,29,30)/t16-,17-
InChiKey: ZLZSFQKRWIUDMS-QAQDUYKDSA-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	maternal embryonic leucine zipper kinase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	serine/threonine 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
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
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
Trichomonas vaginalis	CAMK family protein kinase	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

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
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0057	0.0816	0.1619
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0057	0.0816	0.1619
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0057	0.0816	0.0816
Schistosoma mansoni	adenoreceptor	0.0057	0.0816	0.0816
Schistosoma mansoni	opsin-like receptor	0.0057	0.0816	0.0816
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Echinococcus multilocularis	fmrfamide receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	biogenic amine 5HT receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0057	0.0816	0.0816
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0057	0.0816	0.5
Schistosoma mansoni	amine GPCR	0.0057	0.0816	0.0816
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0057	0.0816	0.1619
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0057	0.0816	0.1619
Echinococcus granulosus	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus multilocularis	orexin receptor type 2	0.0057	0.0816	0.1619
Schistosoma mansoni	opsin-like receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	neuropeptide s receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus multilocularis	neuropeptide Y receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	allatostatin A receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	neuropeptide receptor A26	0.0057	0.0816	0.1619
Schistosoma mansoni	neuropeptide F-like receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	tm gpcr rhodopsin	0.0057	0.0816	0.1619
Echinococcus multilocularis	dro:myosuppressin receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	neuropeptide FF receptor 2	0.0057	0.0816	0.1619
Schistosoma mansoni	neuropeptide receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	sex peptide receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	biogenic amine receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	somatostatin receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	neuropeptide receptor	0.0057	0.0816	0.0816
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus granulosus	orexin receptor type 2	0.0057	0.0816	0.1619
Schistosoma mansoni	growth hormone secretagogue receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0057	0.0816	0.1619
Schistosoma mansoni	hypothetical protein	0.0057	0.0816	0.0816
Onchocerca volvulus		0.0057	0.0816	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	neuropeptide s receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus multilocularis	g protein coupled receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	serotonin receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	somatostatin receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	biogenic amine 5HT receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	biogenic amine receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0057	0.0816	0.1619
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0057	0.0816	0.1619
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Onchocerca volvulus		0.0057	0.0816	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Schistosoma mansoni	hypothetical protein	0.0057	0.0816	0.0816
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Echinococcus granulosus	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus granulosus	neuropeptide Y receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	amine GPCR	0.0057	0.0816	0.0816
Schistosoma mansoni	neuropeptide receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0057	0.0816	0.1619
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0057	0.0816	0.1619
Echinococcus granulosus	neuropeptide Y receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0057	0.0816	0.1619
Schistosoma mansoni	neuropeptide F-like receptor	0.0057	0.0816	0.0816
Schistosoma mansoni	histamine h1 receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	sex peptide receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	hypothetical protein	0.0057	0.0816	0.0816
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0057	0.0816	0.1619
Echinococcus multilocularis	serotonin receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	serotonin receptor	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Onchocerca volvulus		0.0057	0.0816	0.5
Onchocerca volvulus		0.0057	0.0816	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0148	1	1
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus granulosus	dro:myosuppressin receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	neuropeptides capa receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	neuropeptide receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	neuropeptide receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	g protein coupled receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	G protein coupled receptor 139	0.0057	0.0816	0.1619
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	allatostatin A receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	neuropeptides capa receptor	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0057	0.0816	0.1619
Echinococcus multilocularis	neuropeptide Y receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	neuropeptide receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	amine GPCR	0.0057	0.0816	0.0816
Echinococcus granulosus	tm gpcr rhodopsin	0.0057	0.0816	0.1619
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Schistosoma mansoni	hypothetical protein	0.0057	0.0816	0.0816
Echinococcus granulosus	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0057	0.0816	0.0816
Echinococcus granulosus	hypothetical protein	0.0057	0.0816	0.1619
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0057	0.0816	0.1619
Schistosoma mansoni	opsin-like receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	g-protein coupled receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	G protein coupled receptor 139	0.0057	0.0816	0.1619
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0099	0.5038	1
Onchocerca volvulus		0.0057	0.0816	0.5
Schistosoma mansoni	biogenic amine receptor	0.0057	0.0816	0.0816
Echinococcus multilocularis	neuropeptide receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Echinococcus granulosus	7TM GPCR rhodopsin	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0057	0.0816	0.0816
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	neuropeptide receptor	0.0057	0.0816	0.0816
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.0148	1	1
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0057	0.0816	0.5
Schistosoma mansoni	serine/threonine kinase	0.0148	1	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0057	0.0816	0.1619
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0099	0.5038	1
Onchocerca volvulus		0.0057	0.0816	0.5
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0057	0.0816	0.0816
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0057	0.0816	0.0816
Echinococcus granulosus	fmrfamide receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	neuropeptide f receptor 76f	0.0057	0.0816	0.0816
Schistosoma mansoni	amine GPCR	0.0057	0.0816	0.0816
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0057	0.0816	0.1619
Echinococcus multilocularis	g protein coupled receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	g-protein coupled receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	g protein coupled receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	7tm_1 domain containing protein	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0057	0.0816	0.0816
Schistosoma mansoni	amine GPCR	0.0057	0.0816	0.0816
Schistosoma mansoni	myosin xvIII	0.0057	0.0816	0.0816
Echinococcus multilocularis	g protein coupled receptor	0.0057	0.0816	0.1619
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0057	0.0816	0.0816
Echinococcus granulosus	neuropeptides capa receptor	0.0057	0.0816	0.1619
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0057	0.0816	0.1619
Onchocerca volvulus		0.0057	0.0816	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0057	0.0816	0.1619
Echinococcus granulosus	g protein coupled receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	fmrfamide receptor	0.0057	0.0816	0.1619
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0057	0.0816	0.1619
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0057	0.0816	0.0816

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 17 nM	BindingDB_Patents: Kinase Assay. MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.	ChEMBL.	No reference
IC50 (binding)	= 43 nM	BindingDB_Patents: Kinase Assay. MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.	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: CHEMBL3674177

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 1976374