TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.49 | Formula: C20H30N6O4
H donors: 4 H acceptors: 6 LogP: 1.33 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2N1CCCCC1
InChi: 1S/C20H30N6O4/c27-10-13-15(28)16(29)19(30-13)26-11-21-14-17(25-8-4-1-5-9-25)23-20(24-18(14)26)22-12-6-2-3-7-12/h11-13,15-16,19,27-29H,1-10H2,(H,22,23,24)/t13-,15-,16-,19-/m1/s1
InChiKey: ZJJSZPPYZKBBKU-NVQRDWNXSA-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	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0052	0.0666	0.5903
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.5708	0.6329
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.1106	0.3707
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6002	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.0263	1	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.5708	0.6329
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6002	0.6002
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.007	0.1448	0.3089
Brugia malayi	MAP kinase sur-1	0.0052	0.0666	0.0666
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.1106	0.9797
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0052	0.0666	0.0666
Schistosoma mansoni	hypothetical protein	0.0049	0.0544	0.1161
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0666	0.0666
Trichomonas vaginalis	glucosylceramidase, putative	0.0263	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6002	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6002	0.6002
Schistosoma mansoni	jumonji/arid domain-containing protein	0.006	0.102	0.2177
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.2984	0.6367
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0052	0.0666	1
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.007	0.1448	0.1448
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0666	0.0666
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0062	0.1129	0.1129
Echinococcus granulosus	mitogen activated protein kinase	0.0052	0.0666	0.0739
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0052	0.0666	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.1106	0.236
Schistosoma mansoni	jumonji domain containing protein	0.006	0.102	0.2177
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0666	0.0666
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.1106	0.236
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0104	0.2984	0.3308
Loa Loa (eye worm)	hypothetical protein	0.007	0.1448	0.1448
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.2984	0.6367
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0052	0.0666	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.1106	0.1226
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0052	0.0666	0.0739
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0104	0.2984	0.3308
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0104	0.2984	0.3308
Giardia lamblia	Kinase, CMGC MAPK	0.0052	0.0666	0.5
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0062	0.1129	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.2984	0.6367
Onchocerca volvulus	Glucosylceramidase homolog	0.0173	0.6002	1
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0666	0.0666
Schistosoma mansoni	alpha-glucosidase	0.0143	0.4686	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0052	0.0666	0.2233
Echinococcus granulosus	mitogen activated protein kinase 3	0.0052	0.0666	0.0739
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.1106	0.1226
Brugia malayi	jmjC domain containing protein	0.006	0.102	0.102
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.007	0.1448	0.3089
Echinococcus multilocularis	survival motor neuron protein 1	0.0241	0.9019	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0052	0.0666	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0263	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.1129	1
Onchocerca volvulus		0.0096	0.2615	0.3795
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0544	0.1161
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0166	0.5708	0.5708
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.006	0.102	0.1131
Brugia malayi	Melibiase family protein	0.007	0.1448	0.1448
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0062	0.1129	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.6412	0.6412
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.102	0.102
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0	0.5
Toxoplasma gondii	melibiase subfamily protein	0.0104	0.2984	1
Echinococcus granulosus	lysine specific demethylase 5A	0.006	0.102	0.1131
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6002	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.0263	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0263	1	1
Loa Loa (eye worm)	hypothetical protein	0.0241	0.9019	0.9019
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.006	0.102	0.1131
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0166	0.5708	0.5708
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0544	0.0544
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6002	0.6002
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.6412	0.6412
Schistosoma mansoni	jumonji/arid domain-containing protein	0.006	0.102	0.2177
Echinococcus granulosus	lysosomal alpha glucosidase	0.0166	0.5708	0.6329
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.2984	0.6367
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0052	0.0666	1
Trypanosoma brucei	protein kinase, putative	0.0052	0.0666	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0052	0.0666	0.5903
Echinococcus multilocularis	lysine specific demethylase 5A	0.006	0.102	0.1131
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.1129	0.1252
Echinococcus granulosus	survival motor neuron protein 1	0.0241	0.9019	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0062	0.1129	0.2409
Schistosoma mansoni	alpha-glucosidase	0.0143	0.4686	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0263	1	1
Brugia malayi	hypothetical protein	0.0241	0.9019	0.9019
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.0666	0.1422
Brugia malayi	jmjC domain containing protein	0.006	0.102	0.102
Trichomonas vaginalis	glucosylceramidase, putative	0.0263	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.6002	0.6002
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.1129	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0052	0.0666	0.0739
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0055	0.0781	0.0781
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.1129	0.1252

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7.82 uM	Antitrypanosomal activity against tbat1 knockout Trypanosoma cruzi BS221 infected in mouse macrophage by reporter dye assay	ChEMBL.	17698622
IC50 (functional)	> 10 uM	Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 infected mice (Mus musculus) macrophage by reporter dye assay	ChEMBL.	17698622
IC50 (functional)	= 11.2 uM	Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected in mouse macrophage by reporter dye assay	ChEMBL.	17698622
IC50 (functional)	= 16.6 uM	Antitrypanosomal activity against wild type Trypanosoma cruzi BS221 infected in mouse macrophage by reporter dye assay	ChEMBL.	17698622
Ratio IC50 (functional)	= 0.47	Resistance factor, ratio of IC50 for tbat1 knock out Trypanosoma cruzi BS221 to IC50 for wild type Trypanosoma cruzi BS221	ChEMBL.	17698622

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Plasmodium falciparum		17698622
Trypanosoma brucei gambiense		17698622
Trypanosoma cruzi	ChEMBL23	17698622

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: CHEMBL477280

Bibliographic References

No literature references available for this target.

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Detailed information for compound 981049