TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.534 | Formula: C25H32N2O2
H donors: 1 H acceptors: 1 LogP: 6.1 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCC(NCc1coc(n1)c1ccc(cc1)OCCc1ccccc1)C
InChi: 1S/C25H32N2O2/c1-3-4-6-9-20(2)26-18-23-19-29-25(27-23)22-12-14-24(15-13-22)28-17-16-21-10-7-5-8-11-21/h5,7-8,10-15,19-20,26H,3-4,6,9,16-18H2,1-2H3
InChiKey: LCPVWLUHXYGZBK-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0145	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.6753	0.6753
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0034	0.0278	0.0278
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0066	0.3109	0.2864
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0049	0.1579	0.128
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.4171	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0097	0.5829	0.5829
Giardia lamblia	GTOR	0.0145	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1579	0.1579
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0145	1	1
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0067	0.3174	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.4161	0.4161
Toxoplasma gondii	AGC kinase	0.0101	0.6122	0.9065
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.67	0.67
Echinococcus multilocularis	nervana 2	0.0066	0.3109	0.2864
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.67	0.67
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0343	0.0343
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0034	0.0343	0.0343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.4901	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.6753	0.6753
Brugia malayi	p70 ribosomal S6 kinase beta	0.0101	0.6122	0.5984
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.6753	0.6753
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0145	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.67	0.67
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0145	1	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0107	0.67	0.67
Schistosoma mansoni	serine/threonine-protein kinase	0.0074	0.3752	0.3531
Echinococcus granulosus	nervana 2	0.0066	0.3109	0.2864
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.67	0.67
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0145	1	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0034	0.0343	0.0343
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0067	0.3174	0.2932
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.67	0.67
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.006	0.2592	0.1204
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0067	0.3174	0.1894
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0034	0.0343	0.0343
Trichomonas vaginalis	AGC family protein kinase	0.0041	0.0921	0.0921
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0067	0.3174	0.2932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.7408	0.7408
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.67	0.67
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0145	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0343	0.0343
Echinococcus multilocularis	rac serine:threonine kinase	0.0074	0.3752	0.3531
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0107	0.67	0.6081
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0074	0.3752	0.3531
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.4901	0.4901
Entamoeba histolytica	protein kinase, putative	0.0107	0.67	0.6583
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1579	0.1579
Loa Loa (eye worm)	phosphatidylinositol 3	0.0049	0.1579	0.1579
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0066	0.3109	0.2864
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.6753	0.6753
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0115	0.7418	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0145	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.4171	0.4171
Brugia malayi	Protein kinase domain containing protein	0.0107	0.67	0.6583
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0108	0.6753	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0049	0.1579	0.128
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0034	0.0343	0.0343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0124	0.8147	0.8147
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0145	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1579	0.1579
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0034	0.0343	0.0343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.7408	0.7408
Schistosoma mansoni	serine/threonine-protein kinase	0.0074	0.3752	0.3531
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0145	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0049	0.1579	0.128
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0145	1	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0067	0.3174	0.2932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.4161	0.4161
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0145	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.7408	0.7408
Trichomonas vaginalis	AGC family protein kinase	0.0107	0.67	0.67
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0034	0.0343	0.0343
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0343	0.0343
Entamoeba histolytica	protein kinase, putative	0.0107	0.67	0.6583
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.4171	0.4171
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0115	0.7418	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.6753	0.6753
Echinococcus multilocularis	nervana 2	0.0066	0.3109	0.2864
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0145	1	1
Echinococcus granulosus	Glutaredoxin protein 5	0.0066	0.3109	0.2864
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.4901	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1579	0.1579
Trypanosoma cruzi	Protein kinase B	0.0074	0.3752	0.2581
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0074	0.3752	0.2581
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0069	0.3322	0.207
Echinococcus granulosus	serine/threonine protein kinase	0.0074	0.3752	0.3531
Trypanosoma cruzi	target of rapamycin kinase 3	0.0115	0.7418	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.6753	0.6753
Echinococcus granulosus	nervana 2	0.0066	0.3109	0.2864
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0101	0.6122	0.6122
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0067	0.3174	0.5
Echinococcus multilocularis	Glutaredoxin protein 5	0.0066	0.3109	0.2864
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0145	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.4826	0.4826
Loa Loa (eye worm)	phosphatidylinositol 3	0.0145	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0049	0.1579	0.128
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0074	0.3752	0.3531
Entamoeba histolytica	protein kinase 2, putative	0.0067	0.3174	0.2932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.4171	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.1579	0.1579
Entamoeba histolytica	protein kinase, putative	0.0101	0.6122	0.5984
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0078	0.4161	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.4826	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0729	0.0729
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0343	0.0343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0094	0.5555	0.5555
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0145	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.39 ug/ml	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro	ChEMBL.	No reference
IC50	= 0.72 ug/ml	DNDI: Cytotoxicity against L929 mouse fibroblasts, 72 hour.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei gambiense
Mus musculus	ChEMBL23
Trypanosoma brucei	ChEMBL23

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: CHEMBL1861292

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 1047894