TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.409 | Formula: C21H21N3O5
H donors: 2 H acceptors: 3 LogP: 1.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CC(=O)N(C1)c1ccc2c(c1)OCCO2)NNC(=O)c1ccccc1C
InChi: 1S/C21H21N3O5/c1-13-4-2-3-5-16(13)21(27)23-22-20(26)14-10-19(25)24(12-14)15-6-7-17-18(11-15)29-9-8-28-17/h2-7,11,14H,8-10,12H2,1H3,(H,22,26)(H,23,27)
InChiKey: PTXOUOLECCFFNF-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 multilocularis	lysosomal alpha glucosidase	0.018	0.4539	0.4539
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0201	0.5078	1
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0015	0.0212	0.0491
Echinococcus granulosus	smad	0.0008	0.0025	0.0025
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0025	0.0025
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0201	0.5078	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.004	0.0869	0.135
Echinococcus multilocularis	dnaJ subfamily B	0.0389	1	1
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0201	0.5078	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0058	0.1333	0.1333
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2355	0.5163
Echinococcus multilocularis	cpg binding protein	0.0029	0.0578	0.0578
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0074	0.1759	0.1759
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0201	0.5078	1
Schistosoma mansoni	cpg binding protein	0.0029	0.0578	0.0578
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0074	0.1759	0.1759
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0869	0.135
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0869	0.135
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0015	0.0212	0.0214
Echinococcus granulosus	cpg binding protein	0.0029	0.0578	0.0578
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0058	0.1333	0.1333
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.1554	0.3387
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0201	0.5078	1
Schistosoma mansoni	alpha-glucosidase	0.0155	0.3882	0.3882
Entamoeba histolytica	hypothetical protein	0.0074	0.1759	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0201	0.5078	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0058	0.1333	0.2357
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0624	0.0624
Loa Loa (eye worm)	transcription factor SMAD2	0.0113	0.2793	0.6133
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0027	0.0537	0.1135
Schistosoma mansoni	Smad4	0.0008	0.0025	0.0025
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0025	0.0025
Brugia malayi	Cytochrome P450 family protein	0.0025	0.0473	0.0994
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.2355	0.5163
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.0869	0.4369
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.004	0.0869	0.135
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.004	0.0869	0.141
Trichomonas vaginalis	sucrase-isomaltase, putative	0.004	0.0869	0.135
Schistosoma mansoni	alpha glucosidase	0.004	0.0869	0.0869
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0025	0.0025
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0201	0.5078	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0025	0.0025
Loa Loa (eye worm)	MH2 domain-containing protein	0.0113	0.2793	0.6133
Onchocerca volvulus		0.0104	0.255	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0058	0.1333	0.2357
Brugia malayi	Glycosyl hydrolases family 31 protein	0.004	0.0869	0.187
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0058	0.1333	0.2357
Schistosoma mansoni	hypothetical protein	0.0389	1	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.004	0.0869	0.135
Brugia malayi	MH2 domain containing protein	0.0113	0.2793	0.6133
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0058	0.1333	0.2357
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0869	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.2355	0.5163
Schistosoma mansoni	aldehyde dehydrogenase	0.0058	0.1333	0.1333
Echinococcus granulosus	neutral alpha glucosidase AB	0.004	0.0869	0.0869
Schistosoma mansoni	hypothetical protein	0.0031	0.0624	0.0624
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0015	0.0212	0.0491
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0058	0.1333	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0624	0.0624
Entamoeba histolytica	hypothetical protein	0.0074	0.1759	1
Echinococcus multilocularis	smad	0.0008	0.0025	0.0025
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0025	0.0025
Brugia malayi	hypothetical protein	0.0074	0.1759	0.3842
Echinococcus multilocularis	Smad4	0.0008	0.0025	0.0025
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0015	0.0212	0.0143
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0044	0.0044
Loa Loa (eye worm)	histone methyltransferase	0.0008	0.0044	0.0041
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0624	0.0624
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0869	1
Entamoeba histolytica	hypothetical protein	0.0074	0.1759	1
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0014	0.0178	0.0178
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.018	0.4539	1
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0014	0.0178	0.0178
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0052	0.1176	0.2037
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0624	0.1327
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0869	0.135
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0014	0.0178	0.034
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0624	0.1327
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0025	0.0025
Leishmania major	alpha glucosidase II subunit, putative	0.004	0.0869	0.598
Schistosoma mansoni	hypothetical protein	0.0066	0.1554	0.1554
Onchocerca volvulus		0.0027	0.0537	0.1512
Brugia malayi	CXXC zinc finger family protein	0.0027	0.0537	0.1135
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0624	0.0624
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0014	0.0178	0.0178
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0058	0.1333	0.2357
Schistosoma mansoni	hypothetical protein	0.0031	0.0624	0.0624
Schistosoma mansoni	aldehyde dehydrogenase	0.0058	0.1333	0.1333
Trypanosoma brucei	glucosidase, putative	0.004	0.0869	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.004	0.0869	0.187
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0014	0.0178	0.034
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0624	0.1327
Schistosoma mansoni	transcription factor LCR-F1	0.0074	0.1759	0.1759
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.004	0.0869	0.4369
Trichomonas vaginalis	hypothetical protein	0.0201	0.5078	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0015	0.0212	0.0415
Leishmania major	glycosyl hydrolase-like protein	0.0015	0.0212	0.0293
Schistosoma mansoni	alpha-glucosidase	0.0155	0.3882	0.3882
Loa Loa (eye worm)	cytochrome P450 family protein	0.0025	0.0473	0.0994
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0058	0.1338	0.1338
Brugia malayi	Glycosyl hydrolases family 31 protein	0.018	0.4539	1
Schistosoma mansoni	smad	0.0008	0.0025	0.0025
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0624	0.0624
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0014	0.0178	0.034
Schistosoma mansoni	hypothetical protein	0.0031	0.0624	0.0624
Entamoeba histolytica	hypothetical protein	0.0074	0.1759	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0624	0.0624
Echinococcus multilocularis	neutral alpha glucosidase AB	0.004	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1554	0.3387
Loa Loa (eye worm)	oxidoreductase	0.0014	0.0178	0.034
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0041	0.0035
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0044	0.0044
Schistosoma mansoni	dihydropteridine reductase	0.0014	0.0178	0.0178
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0025	0.0025
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0201	0.5078	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0025	0.0025
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0869	0.135
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0624	0.1327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0178	0.034
Trichomonas vaginalis	alpha-glucosidase, putative	0.004	0.0869	0.135
Echinococcus granulosus	lysosomal alpha glucosidase	0.018	0.4539	0.4539
Schistosoma mansoni	cpg binding protein	0.0027	0.0537	0.0537
Schistosoma mansoni	cpg binding protein	0.0029	0.0578	0.0578
Echinococcus granulosus	GPCR family 2	0.0031	0.0624	0.0624
Echinococcus granulosus	Smad4	0.0008	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0212	0.0415
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.2355	0.5163
Echinococcus multilocularis	lysosomal alpha glucosidase	0.018	0.4539	0.4539
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0015	0.0212	0.0491
Schistosoma mansoni	hypothetical protein	0.0074	0.1759	0.1759
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0014	0.0178	0.034

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference

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

ChEMBL: CHEMBL2131672

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1708393