TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.591 | Formula: C26H37N3O2
H donors: 2 H acceptors: 1 LogP: 4.34 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)CNC1CCN(CC1)CCc1ccccc1
InChi: 1S/C26H37N3O2/c1-26(2,3)31-25(30)28-20-23-11-7-10-22(18-23)19-27-24-13-16-29(17-14-24)15-12-21-8-5-4-6-9-21/h4-11,18,24,27H,12-17,19-20H2,1-3H3,(H,28,30)
InChiKey: QPGCADBRIYHYPP-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	cyclins, putative	0.0017	0.0308	0.9736
Trypanosoma cruzi	hypothetical protein, conserved	0.0088	0.3232	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Entamoeba histolytica	cyclin family protein	0.0017	0.0308	0.9736
Echinococcus multilocularis	cyclin b3	0.0017	0.0308	0.0308
Trypanosoma cruzi	cyclin, putative	0.0017	0.0308	0.0953
Trichomonas vaginalis	cyclins, putative	0.0017	0.0308	0.9736
Echinococcus granulosus	cyclins	0.0017	0.0308	0.0308
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Schistosoma mansoni	cyclin B3	0.0017	0.0308	0.9736
Echinococcus granulosus	cyclin B	0.0017	0.0308	0.0308
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0018	0.0316	0.0027
Echinococcus multilocularis	cyclins	0.0017	0.0308	0.0308
Trichomonas vaginalis	conserved hypothetical protein	0.0017	0.0308	0.9736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trypanosoma cruzi	cyclin, putative	0.0017	0.0308	0.0953
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Echinococcus multilocularis	cyclin B	0.0017	0.0308	0.0308
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0018	0.0316	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0018	0.0316	0.0027
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0018	0.0316	0.0027
Schistosoma mansoni	cyclins	0.0017	0.0308	0.9736
Echinococcus granulosus	cyclins	0.0017	0.0308	0.0308
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0018	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0018	0.0316	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0017	0.0308	0.9736
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0017	0.0308	0.0308
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0018	0.0316	0.0316
Echinococcus granulosus	cyclins	0.0017	0.0308	0.0308
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Onchocerca volvulus		0.0017	0.0308	0.5
Echinococcus multilocularis	cyclins	0.0017	0.0308	0.0308
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Entamoeba histolytica	cyclin, putative	0.0017	0.0308	0.9736
Giardia lamblia	GTOR	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0011	0.0047	0.1478
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0018	0.0316	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0018	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0047	0.1478
Trichomonas vaginalis	cyclin B, putative	0.0017	0.0308	0.9736
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0018	0.0316	0.0316
Trichomonas vaginalis	cyclin B, putative	0.0017	0.0308	0.9736
Echinococcus multilocularis	cyclins	0.0017	0.0308	0.0308
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0018	0.0316	1
Schistosoma mansoni	cyclin B	0.0017	0.0308	0.9736
Trypanosoma brucei	mitotic cyclin 6	0.0017	0.0308	0.9736
Trichomonas vaginalis	cyclin B3, putative	0.0017	0.0308	0.9736
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0017	0.0308	0.9736
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0018	0.0316	0.0027
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0018	0.0316	1
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0017	0.0308	0.0953
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0018	0.0316	0.0027
Echinococcus multilocularis	cyclins	0.0017	0.0308	0.0308
Echinococcus granulosus	cyclin B3 1	0.0017	0.0308	0.0308
Entamoeba histolytica	cyclin, putative	0.0017	0.0308	0.9736
Trichomonas vaginalis	cyclin D, putative	0.0017	0.0308	0.9736
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0018	0.0316	1
Trichomonas vaginalis	cyclin B, putative	0.0017	0.0308	0.9736
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0018	0.0316	0.0978
Trichomonas vaginalis	cyclin B, putative	0.0017	0.0308	0.9736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Entamoeba histolytica	cyclin family protein	0.0017	0.0308	0.9736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Echinococcus granulosus	cyclins	0.0017	0.0308	0.0308
Trichomonas vaginalis	cyclins, putative	0.0017	0.0308	0.9736
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0018	0.0316	1
Echinococcus granulosus	cyclin b3	0.0017	0.0308	0.0308
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Echinococcus granulosus	cyclins	0.0017	0.0308	0.0308
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0011	0.0047	0.1478
Trichomonas vaginalis	cyclin A, putative	0.0017	0.0308	0.9736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0047	0.1478
Trichomonas vaginalis	cyclins, putative	0.0017	0.0308	0.9736
Trichomonas vaginalis	cyclins, putative	0.0017	0.0308	0.9736
Echinococcus multilocularis	cyclins	0.0017	0.0308	0.0308
Trypanosoma cruzi	cyclin 6, putative	0.0017	0.0308	0.0953
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0018	0.0316	0.0316
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0018	0.0316	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0011	0.0047	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0308	0.9736
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0018	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Loa Loa (eye worm)	cyclin domain-containing protein	0.0017	0.0308	0.9736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trichomonas vaginalis	cyclin D, putative	0.0017	0.0308	0.9736
Plasmodium falciparum	cyclin	0.0017	0.0308	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Echinococcus multilocularis	cyclins	0.0017	0.0308	0.0308
Echinococcus multilocularis	cyclin B3 1	0.0017	0.0308	0.0308
Leishmania major	hypothetical protein, conserved	0.0092	0.3371	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0018	0.0316	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0018	0.0316	0.0978
Loa Loa (eye worm)	phosphatidylinositol 3	0.0018	0.0316	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0018	0.0316	0.0978
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0018	0.0316	1
Echinococcus multilocularis	cyclins	0.0017	0.0308	0.0308
Trichomonas vaginalis	cyclin B, putative	0.0017	0.0308	0.9736
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0017	0.0308	0.9736
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0308	0.9736
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0253	1	1
Toxoplasma gondii	hypothetical protein	0.0013	0.0135	0.4265
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0018	0.0316	0.0978
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0017	0.0308	0.0308

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.503 uM	Antitrypanosomal activity against Trypanosoma brucei rhodesiense ST1B900 trypomastigote infected in NMR1 mouse assessed as inhibition of parasitemia at 50 mg/kg, ip administered on day 3 post infection for 4 days	ChEMBL.	19564359
IC50 (functional)	= 1.66 uM	Antiplasmodial activity against erythrocytic stage of chloroquine - and pyrimethamine-resistant Plasmodium falciparum K1 assessed as [3H]hypoxanthine incorporation after 48 hrs	ChEMBL.	19564359
IC50 (functional)	= 17.3 uM	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C2C4 trypomastigote after 48 hrs	ChEMBL.	19564359
IC50 (functional)	= 78.11 uM	Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigote after 72 hrs	ChEMBL.	19564359

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Plasmodium falciparum		19564359
Trypanosoma brucei gambiense		19564359
Trypanosoma cruzi	ChEMBL23	19564359

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: CHEMBL1688681

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1500450