TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 464.408 | Formula: C22H23Cl2N3O2S
H donors: 4 H acceptors: 3 LogP: 5.68 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N[C@@H]1CC[C@H](CC1)Nc1c(cnc2c1cc(cc2)c1cc(Cl)c(c(c1)Cl)O)[S+](C)[O-]
InChi: 1S/C22H23Cl2N3O2S/c1-30(29)20-11-26-19-7-2-12(13-9-17(23)22(28)18(24)10-13)8-16(19)21(20)27-15-5-3-14(25)4-6-15/h2,7-11,14-15,28H,3-6,25H2,1H3,(H,26,27)/t14-,15-,30?
InChiKey: LMMMURGEOQJINQ-FQQABSRCSA-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
Echinococcus multilocularis	maternal embryonic leucine zipper 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
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
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

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
Trypanosoma cruzi	aldo/keto reductase, putative	0.0067	0.1796	0.5
Entamoeba histolytica	aldose reductase, putative	0.0067	0.1796	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0067	0.1796	0.5
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0099	0.5038	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0067	0.1796	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0067	0.1796	0.5
Echinococcus granulosus	voltage gated potassium channel subunit	0.0067	0.1796	0.3564
Trypanosoma brucei	aldo-keto reductase, putative	0.0067	0.1796	0.5
Echinococcus granulosus	hypothetical protein	0.0067	0.1796	0.3564
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Trypanosoma cruzi	aldo/keto reductase, putative	0.0067	0.1796	0.5
Schistosoma mansoni	aldo-keto reductase	0.0067	0.1796	0.1796
Onchocerca volvulus		0.0067	0.1796	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Giardia lamblia	Aldose reductase	0.0067	0.1796	0.5
Schistosoma mansoni	potassium channel beta	0.0067	0.1796	0.1796
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0067	0.1796	0.5
Echinococcus multilocularis	aldo keto reductase	0.0067	0.1796	0.3564
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0099	0.5038	1
Plasmodium vivax	aldehyde reductase, putative	0.0067	0.1796	0.5
Echinococcus multilocularis	aldo keto reductase	0.0067	0.1796	0.3564
Mycobacterium tuberculosis	Conserved protein	0.0067	0.1796	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Onchocerca volvulus		0.0067	0.1796	0.5
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.0148	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0067	0.1796	0.5
Toxoplasma gondii	aldo-keto reductase	0.0067	0.1796	0.5
Echinococcus multilocularis	aldo keto reductase	0.0067	0.1796	0.3564
Leishmania major	aldo-keto reductase-like protein	0.0067	0.1796	0.5
Schistosoma mansoni	serine/threonine kinase	0.0148	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0067	0.1796	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.5038	0.3952
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Trypanosoma cruzi	aldo-keto reductase	0.0067	0.1796	0.5
Mycobacterium ulcerans	hypothetical protein	0.0067	0.1796	0.5
Entamoeba histolytica	aldose reductase, putative	0.0067	0.1796	0.5
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0067	0.1796	0.5
Onchocerca volvulus		0.0067	0.1796	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Schistosoma mansoni	aldo-keto reductase	0.0067	0.1796	0.1796
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0067	0.1796	0.5
Onchocerca volvulus		0.0067	0.1796	0.5
Plasmodium falciparum	aldehyde reductase, putative	0.0067	0.1796	0.5
Echinococcus granulosus	aldo keto reductase	0.0067	0.1796	0.3564
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Plasmodium falciparum	aldo-keto reductase, putative	0.0067	0.1796	0.5
Onchocerca volvulus		0.0067	0.1796	0.5
Echinococcus granulosus	aldo keto reductase	0.0067	0.1796	0.3564
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0067	0.1796	0.5
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Mycobacterium ulcerans	oxidoreductase	0.0067	0.1796	0.5
Mycobacterium leprae	Possible oxidoreductase	0.0067	0.1796	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0067	0.1796	0.5
Giardia lamblia	Aldose reductase	0.0067	0.1796	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0067	0.1796	0.5
Echinococcus multilocularis	aldo keto reductase	0.0067	0.1796	0.3564
Trichomonas vaginalis	CAMK family protein kinase	0.0148	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Leishmania major	prostaglandin f synthase, putative	0.0067	0.1796	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564
Schistosoma mansoni	pol-related	0.0067	0.1796	0.1796
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0067	0.1796	0.3564
Onchocerca volvulus		0.0067	0.1796	0.5
Onchocerca volvulus		0.0067	0.1796	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0099	0.5038	0.3952
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0067	0.1796	0.3564
Entamoeba histolytica	aldose reductase, putative	0.0067	0.1796	0.5
Toxoplasma gondii	aldose reductase, putative	0.0067	0.1796	0.5
Echinococcus granulosus	aldo keto reductase	0.0067	0.1796	0.3564
Trypanosoma brucei	aldo/keto reductase, putative	0.0067	0.1796	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0067	0.1796	0.3564

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.5 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: CHEMBL3674341

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 1988573