TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.844 | Formula: C20H21ClN2O5
H donors: 2 H acceptors: 4 LogP: 3.53 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCC(COc1ccc(cc1)c1onc(n1)c1ccc(c(c1)Cl)OC(C)C)O
InChi: 1S/C20H21ClN2O5/c1-12(2)27-18-8-5-14(9-17(18)21)19-22-20(28-23-19)13-3-6-16(7-4-13)26-11-15(25)10-24/h3-9,12,15,24-25H,10-11H2,1-2H3
InChiKey: VKGWBEWIXJOVSR-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	protein kinase C, delta	Starlite/ChEMBL	No references
Homo sapiens	misshapen-like kinase 1	Starlite/ChEMBL	No references
Homo sapiens	mitogen-activated protein kinase kinase kinase kinase 4	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Echinococcus multilocularis		Get druggable targets OG5_128641	All targets in OG5_128641
Schistosoma mansoni	protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Schistosoma mansoni	protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Echinococcus granulosus	serine:threonine protein kinase mig 15	Get druggable targets OG5_128641	All targets in OG5_128641
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Schistosoma japonicum	IPR000437,Prokaryotic membrane lipoprotein lipid attachment site,domain-containing	Get druggable targets OG5_128641	All targets in OG5_128641
Brugia malayi	probable protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128641	All targets in OG5_128641
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Echinococcus granulosus	protein kinase	Get druggable targets OG5_128641	All targets in OG5_128641
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Schistosoma japonicum	Mitogen-activated protein kinase kinase kinase kinase 4, putative	Get druggable targets OG5_128641	All targets in OG5_128641
Schistosoma japonicum	ko:K08282 non-specific serine/threonine protein kinase [EC2.7.11.1], putative	Get druggable targets OG5_128641	All targets in OG5_128641
Schistosoma japonicum	Serine/threonine-protein kinase mig-15, putative	Get druggable targets OG5_128641	All targets in OG5_128641
Schistosoma japonicum	Serine/threonine-protein kinase mig-15, putative	Get druggable targets OG5_128641	All targets in OG5_128641

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 brucei	phosphatidylinositol kinase related protein, putative	0.0239	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Loa Loa (eye worm)	hypothetical protein	0.0185	0.0172	0.3017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trichomonas vaginalis	conserved hypothetical protein	0.0266	0.0308	0.5399
Echinococcus granulosus	serine protein kinase ATM	0.0239	0.0262	0.0262
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0266	0.0308	0.5399
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0082	0	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0424	0.057	1
Schistosoma mansoni	hypothetical protein	0.0185	0.0172	0.3017
Plasmodium vivax	hypothetical protein	0.0082	0	0.5
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0082	0	0.5
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0424	0.057	0.1609
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0082	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0262	0.4601
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.6084	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0266	0.0308	0.5399
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0262	0.4601
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0205	0.0206	0.0206
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0424	0.057	0.1673
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Leishmania major	hypothetical protein, conserved	0.2209	0.3545	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0239	0.0262	0.077
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0424	0.057	0.057
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0266	0.0308	0.5399
Loa Loa (eye worm)	hypothetical protein	0.0176	0.0157	0.2753
Schistosoma mansoni	protein kinase	0.0145	0.0106	0.1864
Entamoeba histolytica	protein kinase rad3, putative	0.0239	0.0262	0.4601
Trypanosoma cruzi	target of rapamycin kinase 3	0.0424	0.057	0.1673
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0239	0.0262	0.0262
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0424	0.057	0.1609
Trichomonas vaginalis	conserved hypothetical protein	0.0185	0.0172	0.3017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0424	0.057	0.1609
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0424	0.057	0.1673
Loa Loa (eye worm)	hypothetical protein	0.0205	0.0206	0.3605
Trichomonas vaginalis	conserved hypothetical protein	0.0157	0.0127	0.2219
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0424	0.057	0.1673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Brugia malayi	FAT domain containing protein	0.0185	0.0172	0.3017
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0239	0.0262	0.4601
Entamoeba histolytica	hypothetical protein	0.0239	0.0262	0.4601
Plasmodium vivax	hypothetical protein, conserved	0.0082	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0142	0.2487
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0082	0	0.5
Toxoplasma gondii	FATC domain-containing protein	0.0239	0.0262	0.4601
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0127	0.2219
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0142	0.2487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0239	0.0262	0.4601
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0239	0.0262	0.4601
Echinococcus granulosus	protein kinase	0.0145	0.0106	0.0106
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Onchocerca volvulus		0.0167	0.0142	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0239	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0424	0.057	0.1673
Loa Loa (eye worm)	hypothetical protein	0.018	0.0165	0.2886
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0239	0.0262	0.077
Loa Loa (eye worm)	phosphatidylinositol 3	0.0424	0.057	1
Schistosoma mansoni	protein kinase	0.0206	0.0207	0.3635
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0424	0.057	0.057
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0239	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0424	0.057	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0424	0.057	1
Brugia malayi	probable protein kinase	0.0206	0.0207	0.3635
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0424	0.057	0.057
Loa Loa (eye worm)	hypothetical protein	0.0239	0.0262	0.4601
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0157	0.0127	0.0371
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0082	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0082	0	0.5
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0424	0.057	0.1609
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Mycobacterium leprae	conserved hypothetical protein	0.0082	0	0.5
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0145	0.0106	0.1864
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0424	0.057	1
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0185	0.0172	0.0172
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0082	0	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0157	0.0127	0.2219
Echinococcus multilocularis		0.0145	0.0106	0.0106
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0262	0.4601
Trypanosoma cruzi	hypothetical protein, conserved	0.2128	0.3409	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0239	0.0262	0.0262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0424	0.057	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0424	0.057	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0424	0.057	0.1609
Loa Loa (eye worm)	hypothetical protein	0.0266	0.0308	0.5399
Giardia lamblia	GTOR	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0185	0.0172	0.0172
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Echinococcus multilocularis	serine protein kinase ATM	0.0239	0.0262	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0142	0.2487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0239	0.0262	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0424	0.057	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0082	0	0.5
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0424	0.057	0.057
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0424	0.057	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0424	0.057	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD	ChEMBL.	No reference
Ki (functional)	= 5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK	ChEMBL.	No reference
Ki (functional)	= 5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4	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: CHEMBL2006113

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 1648420