TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 552.619 | Formula: C22H44N6O10
H donors: 11 H acceptors: 6 LogP: -6.38 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: CCCC(=O)NCC1OC(OC2C(N)CC(C(C2O)OC2OC(CN)C(C(C2N)O)O)N)C(C(C1O)N)O
InChi: 1S/C22H44N6O10/c1-2-3-11(29)28-6-10-14(30)12(26)17(33)22(36-10)38-20-8(25)4-7(24)19(18(20)34)37-21-13(27)16(32)15(31)9(5-23)35-21/h7-10,12-22,30-34H,2-6,23-27H2,1H3,(H,28,29)
InChiKey: MLSWUKVCDIILRV-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
Echinococcus granulosus	Protein kinase C brain isozyme	0.0048	0.079	0.0683
Echinococcus granulosus	phosphoglycerate kinase 1	0.0287	0.8283	0.882
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0034	0.0353	0.0046
Schistosoma mansoni	6-phosphogluconolactonase	0.0119	0.2994	0.2879
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0105	0.2579	0.2841
Giardia lamblia	Phosphoglycerate kinase	0.0287	0.8283	0.9824
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0316	0.5
Brugia malayi	6-phosphogluconolactonase family protein	0.0119	0.2994	0.3397
Chlamydia trachomatis	glucose-6-phosphate isomerase	0.005	0.0827	0.0641
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0272	0.7808	0.7772
Brugia malayi	fructose-bisphosphate aldolase 2	0.0272	0.7808	0.917
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0028	0.0161	0.007
Schistosoma mansoni	serine/threonine protein kinase	0.0048	0.079	0.0639
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0028	0.0161	0.007
Loa Loa (eye worm)	phosphoglucose isomerase	0.005	0.0827	0.0906
Giardia lamblia	Glucosamine-6-phosphate deaminase	0.0034	0.0353	0.0046
Schistosoma mansoni	glucosamine-6-phosphate isomerase	0.0034	0.0353	0.0195
Trypanosoma cruzi	6-phosphogluconolactonase, putative	0.0119	0.2994	0.3361
Trichomonas vaginalis	glucose-6-phosphate isomerase, putative	0.005	0.0827	0.0827
Entamoeba histolytica	glucose-6-phosphate isomerase, putative	0.005	0.0827	0.0981
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0316	0.5
Toxoplasma gondii	fructose-bisphosphate aldolase, putative	0.0272	0.7808	0.9414
Leishmania major	6-phosphogluconolactonase	0.0119	0.2994	0.3361
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0028	0.0161	0.0176
Brugia malayi	Phosphoglycerate kinase	0.0105	0.2579	0.29
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0292	0.8426	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0316	0.0346
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.0316	0.021
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0048	0.079	0.0865
Mycobacterium ulcerans	phosphoglycerate kinase	0.0287	0.8283	1
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0272	0.7808	0.8303
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0028	0.0161	0.0176
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0034	0.0353	0.0255
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0028	0.0161	0.007
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0089	0.2075	0.1945
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0119	0.2994	0.2851
Trypanosoma cruzi	6-phosphogluconolactonase, putative	0.0119	0.2994	0.3361
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0272	0.7808	0.9403
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0272	0.7808	0.8315
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0105	0.2579	0.2841
Echinococcus multilocularis	fructose bisphosphate aldolase class I	0.0272	0.7808	0.8315
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0272	0.7808	0.9403
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.8426	1
Brugia malayi	protein kinase C3,putative	0.0294	0.85	1
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0272	0.7808	0.9414
Trypanosoma brucei	phosphoglycerate kinase, putative	0.0105	0.2579	0.2978
Schistosoma mansoni	phosphoglycerate kinase	0.0287	0.8283	0.8255
Schistosoma mansoni	6-phosphogluconolactonase	0.0119	0.2994	0.2879
Trypanosoma cruzi	glucose-6-phosphate isomerase, glycosomal, putative	0.005	0.0827	0.0641
Mycobacterium ulcerans	glucose-6-phosphate isomerase	0.005	0.0827	0.0641
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.8426	1
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0034	0.0353	0.0255
Echinococcus granulosus	pyruvate kinase	0.0033	0.0316	0.0168
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.0287	0.8283	1
Brugia malayi	fructose-bisphosphate aldolase 1	0.0272	0.7808	0.917
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0143	0.3743	0.4302
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0028	0.0161	0.0176
Echinococcus granulosus	6 phosphogluconolactonase	0.0119	0.2994	0.3076
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.8426	1
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0316	0.0346
Chlamydia trachomatis	phosphoglycerate kinase	0.0287	0.8283	1
Schistosoma mansoni	phosphoglycerate kinase	0.0287	0.8283	0.8255
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.0316	0.021
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0272	0.7808	0.8303
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0272	0.7808	0.8315
Giardia lamblia	Glucose-6-phosphate isomerase	0.005	0.0827	0.063
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0272	0.7808	0.8315
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0272	0.7808	0.9414
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0316	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0161	0.0176
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0034	0.0353	0.0236
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Mycobacterium tuberculosis	Probable 6-phosphogluconolactonase DevB (6PGL)	0.0084	0.1912	0.2003
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.8426	1
Giardia lamblia	Glucosamine-6-phosphate deaminase	0.0034	0.0353	0.0046
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.0287	0.8283	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0028	0.0161	0.007
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0105	0.2579	0.2841
Mycobacterium ulcerans	6-phosphogluconolactonase	0.0119	0.2994	0.3361
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0272	0.7808	0.9403
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.0287	0.8283	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.8426	1
Loa Loa (eye worm)	fructose-bisphosphate aldolase 1	0.0272	0.7808	0.8552
Echinococcus granulosus	protein kinase c iota type	0.0322	0.937	1
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0105	0.2579	0.2841
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0272	0.7808	0.7772
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0316	0.0346
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.0316	0.0186
Trypanosoma cruzi	glucose-6-phosphate isomerase, glycosomal, putative	0.005	0.0827	0.0641
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0272	0.7808	0.8303
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0028	0.0161	0.0176
Trypanosoma brucei	glucosamine-6-phosphate isomerase, putative	0.0034	0.0353	0.0236
Mycobacterium leprae	Probable glucose-6-phosphate isomerase Pgi (phosphoglucose isomerase) (phosphohexose isomerase) (PHI)	0.005	0.0827	0.0641
Entamoeba histolytica	glucosamine-6-phosphate isomerase, putative	0.0034	0.0353	0.0419
Plasmodium vivax	glucose-6-phosphate isomerase, putative	0.005	0.0827	0.0641
Mycobacterium tuberculosis	Probable glucose-6-phosphate isomerase Pgi (GPI) (phosphoglucose isomerase) (phosphohexose isomerase) (phi)	0.005	0.0827	0.0641
Echinococcus multilocularis	protein kinase c iota type	0.0322	0.937	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0048	0.079	0.0748
Treponema pallidum	phosphoglycerate kinase	0.0287	0.8283	0.9812
Leishmania major	phosphoglycerate kinase C, glycosomal	0.0287	0.8283	1
Plasmodium falciparum	glucose-6-phosphate isomerase	0.005	0.0827	0.0641
Schistosoma mansoni	glucose-6-phosphate isomerase	0.005	0.0827	0.0677
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0287	0.8283	0.8828
Leishmania major	glucosamine-6-phosphate isomerase, putative	0.0034	0.0353	0.0046
Trypanosoma brucei	pyruvate kinase 1	0.0033	0.0316	0.0191
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0287	0.8283	0.9828
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0028	0.0161	0.0176
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0287	0.8283	1
Leishmania major	glucose-6-phosphate isomerase	0.005	0.0827	0.0641
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Trypanosoma brucei	glucose-6-phosphate isomerase, glycosomal	0.005	0.0827	0.082
Entamoeba histolytica	protein kinase, putative	0.0028	0.0161	0.0191
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0316	0.5
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0034	0.0353	0.0046
Trypanosoma cruzi	glucosamine-6-phosphate isomerase, putative	0.0034	0.0353	0.0046
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0034	0.0353	0.0255
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0272	0.7808	0.9403
Trypanosoma brucei	fructose-bisphosphate aldolase, glycosomal, putative	0.0272	0.7808	0.9414
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0136	0.3549	0.3724
Loa Loa (eye worm)	hypothetical protein	0.014	0.3654	0.4002
Trypanosoma brucei	phosphoglycerate kinase	0.0105	0.2579	0.2978
Trichomonas vaginalis	glucose-6-phosphate isomerase, putative	0.005	0.0827	0.0827
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0028	0.0161	0.0176
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0287	0.8283	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0137	0.015
Toxoplasma gondii	glucose-6-phosphate isomerase GPI	0.005	0.0827	0.082
Loa Loa (eye worm)	hypothetical protein	0.0287	0.8283	0.9073
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0028	0.0161	0.007
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Plasmodium falciparum	phosphoglycerate kinase	0.0287	0.8283	1
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.0316	0.0191
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.8426	1
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0105	0.2579	0.2841
Echinococcus multilocularis	glucose 6 phosphate isomerase	0.005	0.0827	0.0788
Leishmania major	fructose-1,6-bisphosphate aldolase	0.0272	0.7808	0.9403
Echinococcus granulosus	pyruvate kinase	0.0033	0.0316	0.0168
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0143	0.3743	0.4302
Entamoeba histolytica	protein kinase, putative	0.0028	0.0161	0.0191
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0143	0.3743	0.4302
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0314	0.913	1
Trypanosoma cruzi	glucosamine-6-phosphate isomerase, putative	0.0034	0.0353	0.0046
Entamoeba histolytica	protein kinase, putative	0.0028	0.0161	0.0191
Treponema pallidum	fructose-bisphosphate aldolase	0.0292	0.8426	1
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0287	0.8283	0.9828
Trypanosoma brucei	phosphoglycerate kinase	0.0287	0.8283	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.8426	1
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0287	0.8283	0.9831
Trypanosoma brucei	phosphoglycerate kinase	0.0287	0.8283	1
Schistosoma mansoni	pyruvate kinase	0.0033	0.0316	0.0158
Schistosoma mansoni	serine/threonine protein kinase	0.0048	0.079	0.0639
Echinococcus granulosus	glucose 6 phosphate isomerase	0.005	0.0827	0.0723
Mycobacterium leprae	Probable 6-phosphogluconolactonase DevB (6PGL)	0.0119	0.2994	0.3361
Plasmodium falciparum	fructose-bisphosphate aldolase	0.0272	0.7808	0.9403
Echinococcus multilocularis	protein kinase c epsilon type	0.0048	0.079	0.0748
Loa Loa (eye worm)	6-phosphogluconolactonase	0.0119	0.2994	0.3279
Loa Loa (eye worm)	fructose-bisphosphate aldolase 2	0.0272	0.7808	0.8552
Chlamydia trachomatis	6-phosphogluconolactonase	0.0119	0.2994	0.3361
Wolbachia endosymbiont of Brugia malayi	phosphoglycerate kinase	0.0287	0.8283	0.5
Brugia malayi	protein kinase C II.	0.0048	0.079	0.0754
Echinococcus granulosus	protein kinase c epsilon type	0.0048	0.079	0.0683
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0034	0.0353	0.0046
Schistosoma mansoni	serine/threonine protein kinase	0.0048	0.079	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2179	0.2387
Brugia malayi	glucose phosphate isomerase a	0.005	0.0827	0.0799
Trypanosoma cruzi	3-phosphoglycerate kinase, glycosomal	0.0105	0.2579	0.2841
Echinococcus multilocularis	serine threonine protein kinase	0.0028	0.0161	0.007
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0316	0.0237
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.0316	0.0186
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0028	0.0161	0.007
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Leishmania major	phosphoglycerate kinase B, cytosolic	0.0287	0.8283	1
Schistosoma mansoni	pyruvate kinase	0.0033	0.0316	0.0158
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.0287	0.8283	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0028	0.0161	0.0176
Brugia malayi	Phosphoglycerate kinase	0.0287	0.8283	0.974
Trypanosoma brucei	pyruvate kinase 1, putative	0.0033	0.0316	0.0191
Loa Loa (eye worm)	hypothetical protein	0.005	0.0827	0.0906
Echinococcus multilocularis	6 phosphogluconolactonase	0.0119	0.2994	0.3124
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Plasmodium vivax	phosphoglycerate kinase, putative	0.0287	0.8283	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0292	0.8426	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0292	0.8426	1
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0316	0.0346
Trichomonas vaginalis	AGC family protein kinase	0.0028	0.0161	0.0023
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0292	0.8426	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3264	0.3576
Trypanosoma brucei	6-phosphogluconolactonase	0.0119	0.2994	0.3488
Entamoeba histolytica	protein kinase, putative	0.0028	0.0161	0.0191
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0034	0.0353	0.0255
Echinococcus granulosus	fructose bisphosphate aldolase class I	0.0272	0.7808	0.8303
Plasmodium vivax	fructose 1,6-bisphosphate aldolase, putative	0.0272	0.7808	0.9403

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 88 uM	In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine	ChEMBL.	2016725
IC50 (binding)	= 88 uM	In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine	ChEMBL.	2016725

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 49379