TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 696.619 | Formula: C32H43Cl2N5O8
H donors: 8 H acceptors: 8 LogP: 1.2 Rotable bonds: 21
Rule of 5 violations (Lipinski): 3
SMILES: CC(C[C@@H](C(=O)N[C@H]([C@H](C(=O)Nc1cc(Cl)c(c(c1)Cl)O)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)C
InChi: 1S/C32H43Cl2N5O8/c1-16(2)12-24(38-31(46)26(17(3)4)39-29(44)22(35)10-11-25(40)41)30(45)37-23(13-18-8-6-5-7-9-18)28(43)32(47)36-19-14-20(33)27(42)21(34)15-19/h5-9,14-17,22-24,26,28,42-43H,10-13,35H2,1-4H3,(H,36,47)(H,37,45)(H,38,46)(H,39,44)(H,40,41)/t22-,23-,24-,26-,28+/m0/s1
InChiKey: UQAPDUYQJPKWFG-JYIQTIOUSA-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 multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0191	0.0192
Entamoeba histolytica	hypothetical protein	0.007	0.0694	0.664
Echinococcus granulosus	protocadherin 11	0.0019	0.0034	0.0047
Loa Loa (eye worm)	hypothetical protein	0.012	0.1329	0.4792
Echinococcus granulosus	expressed conserved protein	0.009	0.0953	0.1311
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0031	0.0191	0.0192
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0191	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0031	0.0191	1
Echinococcus multilocularis	X box binding protein 1	0.0585	0.7272	0.7321
Schistosoma mansoni	hypothetical protein	0.0331	0.402	0.5529
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0325	0.0447
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0417	0.1502
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0031	0.0191	0.0689
Loa Loa (eye worm)	transcription factor SMAD2	0.0233	0.2773	1
Entamoeba histolytica	hypothetical protein	0.007	0.0694	0.664
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0034	0.0123
Brugia malayi	hypothetical protein	0.0019	0.0034	0.0123
Schistosoma mansoni	hypothetical protein	0.004	0.0306	0.0421
Brugia malayi	isocitrate dehydrogenase	0.0031	0.0191	0.0689
Loa Loa (eye worm)	hypothetical protein	0.012	0.1329	0.4792
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0019	0.0034	0.0034
Toxoplasma gondii	isocitrate dehydrogenase	0.0031	0.0191	1
Schistosoma mansoni	par domain protein	0.0019	0.0034	0.0047
Brugia malayi	CHE-14 protein	0.0041	0.0325	0.1174
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0325	0.0447
Brugia malayi	hypothetical protein	0.007	0.0694	0.2503
Onchocerca volvulus		0.0029	0.017	0.05
Echinococcus granulosus	protocadherin 11	0.0019	0.0034	0.0047
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0191	1
Brugia malayi	Isocitrate dehydrogenase	0.0031	0.0191	0.0689
Schistosoma mansoni	hypothetical protein	0.0019	0.0034	0.0047
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1028	1
Schistosoma mansoni	thyrotroph embryonic factor related	0.0019	0.0034	0.0047
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.017	0.0234
Onchocerca volvulus		0.0232	0.2758	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0325	0.0328
Loa Loa (eye worm)	cell death specification protein 2	0.0019	0.0034	0.0123
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.017	0.0234
Echinococcus granulosus	X box binding protein 1	0.0585	0.7272	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0417	0.1502
Brugia malayi	Cell death specification protein 2	0.0019	0.0034	0.0123
Entamoeba histolytica	hypothetical protein	0.007	0.0694	0.664
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.017	0.7441
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0417	0.1502
Echinococcus multilocularis	protocadherin 11	0.0019	0.0034	0.0034
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.017	0.0234
Echinococcus multilocularis	protocadherin 11	0.0019	0.0034	0.0034
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.0694	0.0954
Brugia malayi	Pre-SET motif family protein	0.0204	0.2399	0.8651
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0034	0.0123
Brugia malayi	hypothetical protein	0.0019	0.0034	0.0123
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.1556	0.214
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0031	0.0191	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0325	0.1174
Brugia malayi	Pre-SET motif family protein	0.0029	0.017	0.0615
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1028	0.1413
Echinococcus multilocularis	cyclic AMP responsive element binding protein	0.0019	0.0034	0.0034
Toxoplasma gondii	isocitrate dehydrogenase	0.0031	0.0191	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1028	0.3707
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0019	0.0034	0.0047
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0191	0.0192
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1028	0.1035
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0034	0.0123
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.0694	0.0699
Echinococcus granulosus	geminin	0.0331	0.402	0.5529
Plasmodium vivax	SET domain protein, putative	0.0029	0.017	0.7441
Schistosoma mansoni	patched 1	0.0041	0.0325	0.0447
Schistosoma mansoni	hypothetical protein	0.0019	0.0034	0.0047
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0031	0.0191	1
Brugia malayi	hypothetical protein	0.0019	0.0034	0.0123
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0191	0.0192
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.1556	0.1566
Schistosoma mansoni	hypothetical protein	0.004	0.0306	0.0421
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0031	0.0191	0.0263
Echinococcus multilocularis	geminin	0.0331	0.402	0.4048
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.2399	0.8651
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0031	0.0191	0.0263
Echinococcus multilocularis	ccaat enhancer binding protein delta ccaat enhancer binding protein beta	0.0019	0.0034	0.0034
Echinococcus multilocularis	isocitrate dehydrogenase	0.0031	0.0191	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0025	0.011	0.0398
Schistosoma mansoni	hypothetical protein	0.007	0.0694	0.0954
Brugia malayi	Hepatic leukemia factor	0.0019	0.0034	0.0123
Echinococcus multilocularis	protein dispatched 1	0.0047	0.04	0.0403
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0191	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.017	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0325	0.1174
Loa Loa (eye worm)	MH2 domain-containing protein	0.0233	0.2773	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0034	0.0123
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0417	0.1502
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0034	0.0123
Schistosoma mansoni	hypothetical protein	0.0585	0.7272	1
Giardia lamblia	Hypothetical protein	0.0019	0.0034	0.5
Brugia malayi	hypothetical protein	0.0025	0.011	0.0398
Echinococcus multilocularis	expressed conserved protein	0.009	0.0953	0.096
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0031	0.0191	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0221	0.0303
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.0694	0.0954
Echinococcus multilocularis	transcriptional factor nfil3:e4bp4	0.0019	0.0034	0.0034
Echinococcus multilocularis	protein patched	0.0041	0.0325	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0034	0.0123
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0793	0.9933	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0157	0.0215
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0019	0.0034	0.0047
Loa Loa (eye worm)	bZIP transcription factor family protein	0.0019	0.0034	0.0123
Mycobacterium ulcerans	proteasome PrcA	0.0799	1	0.5
Echinococcus granulosus	transcriptional factor nfil3:e4bp4	0.0019	0.0034	0.0047
Schistosoma mansoni	hypothetical protein	0.004	0.0306	0.0421
Schistosoma mansoni	transcriptional factor nfil3/e4bp4	0.0019	0.0034	0.0047
Brugia malayi	hypothetical protein	0.012	0.1329	0.4792
Entamoeba histolytica	hypothetical protein	0.007	0.0694	0.664
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.017	0.0234
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.2758	1
Schistosoma mansoni	hypothetical protein	0.0331	0.402	0.5529
Brugia malayi	bZIP transcription factor family protein	0.0019	0.0034	0.0123
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.017	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0221	0.0796
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0444	0.1602
Brugia malayi	Cell death specification protein 2	0.0019	0.0034	0.0123
Brugia malayi	MH2 domain containing protein	0.0233	0.2773	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.1047	0.144
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1028	0.3707
Schistosoma mansoni	hypothetical protein	0.004	0.0306	0.0421
Onchocerca volvulus	Huntingtin homolog	0.012	0.1329	0.4752
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0019	0.0034	0.0034
Echinococcus granulosus	ccaat enhancer binding protein delta	0.0019	0.0034	0.0047
Brugia malayi	Cell death specification protein 2	0.0019	0.0034	0.0123
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.017	0.0234
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0221	0.0796
Mycobacterium tuberculosis	Proteasome alpha subunit PrcA; assembles with beta subunit PrcB.	0.0799	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.017	0.0615
Onchocerca volvulus	Huntingtin homolog	0.012	0.1329	0.4752

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 80 %	Inhibition of human recombinant BACE1 at 2 uM	ChEMBL.	18249539
Inhibition (binding)	= 80 %	Inhibition of human recombinant BACE1 at 2 uM	ChEMBL.	18249539

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 519668