TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.428 | Formula: C22H23N2O5+
H donors: 5 H acceptors: 4 LogP: 2.46 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)[n+]1ccc2c(c1)c(C)c1c(c2C)[nH]c2c1cc(O)cc2
InChi: 1S/C22H22N2O5/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19/h3-8,17,20-22,25-28H,9H2,1-2H3/p+1/t17-,20-,21+,22-/m1/s1
InChiKey: PKNVFFTUOHPWON-HLRQEUIKSA-O

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
Brugia malayi	beta-lactamase family protein	0.0042	0.0033	0.0716
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0084	0.0481	0.1876
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0337	0.701
Toxoplasma gondii	aminopeptidase N protein	0.0985	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0193	0.4217
Leishmania major	hypothetical protein, conserved	0.024	0.2123	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0116	0.0123
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.005	0.0116	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0033	0.0115
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0033	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0033	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0033	0.0115
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0033	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0116	0.0406
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.0337	0.1274
Leishmania major	hypothetical protein, conserved	0.0042	0.0033	0.0154
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0084	0.0481	0.5
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0278	0.2524	0.2682
Toxoplasma gondii	aminopeptidase N, putative	0.0985	1	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0929	0.9409	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0337	0.1184
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0076	0.0265
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.0337	0.1589
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0033	0.0681
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0033	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0076	0.0265
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0033	0.0681
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0193	0.0677
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0076	0.0265
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0033	0.0115
Chlamydia trachomatis	glutamine binding protein	0.0084	0.0481	0.5
Echinococcus granulosus	snurportin 1	0.0308	0.2848	1
Brugia malayi	beta-lactamase	0.0042	0.0033	0.0716
Schistosoma mansoni	hypothetical protein	0.0197	0.1668	0.5854
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0033	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0002	0.0007
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0076	0.0265
Brugia malayi	RNA, U transporter 1	0.0082	0.0457	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0278	0.2524	0.886
Mycobacterium ulcerans	lipase LipD	0.0042	0.0033	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0002	0.0007
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0084	0.0481	1
Echinococcus multilocularis	snurportin 1	0.0308	0.2848	0.3027
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0337	0.701
Onchocerca volvulus		0.0042	0.0033	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0033	0.0716
Onchocerca volvulus		0.0042	0.0033	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0033	0.0115
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0076	0.008
Trypanosoma cruzi	hypothetical protein, conserved	0.024	0.2123	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0117	0.0829	0.0881
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0033	0.0115
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0076	0.1651
Echinococcus multilocularis	geminin	0.0197	0.1668	0.1772
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0033	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0002	0.0041
Echinococcus granulosus	geminin	0.0197	0.1668	0.5854
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0033	0.0035
Entamoeba histolytica	aminopeptidase, putative	0.0039	0	0.5
Trichomonas vaginalis	esterase, putative	0.0042	0.0033	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.0337	0.0358
Echinococcus multilocularis	glutamate receptor 2	0.005	0.0116	0.0123
Trypanosoma cruzi	hypothetical protein, conserved	0.024	0.2123	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.005	0.0116	0.0123
Schistosoma mansoni	hypothetical protein	0.0308	0.2848	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0033	0.0115
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.0337	0.0305
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0033	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0033	0.0115
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0193	0.4217
Echinococcus multilocularis	nmda type glutamate receptor	0.0117	0.0829	0.0881
Toxoplasma gondii	aminopeptidase n, putative	0.0985	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0084	0.0481	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0278	0.2524	0.886
Schistosoma mansoni	hypothetical protein	0.0197	0.1668	0.5854
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0116	0.0123
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0076	0.008
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0033	0.0115
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0076	0.0265
Schistosoma mansoni	glutamate receptor NMDA	0.005	0.0116	0.0406
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.0337	0.1184
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0337	0.701
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0084	0.0481	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0268	0.2423	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0033	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0193	0.0677
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0116	0.0123
Onchocerca volvulus		0.0042	0.0033	1
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0033	0.0681
Trypanosoma brucei	hypothetical protein, conserved	0.024	0.2123	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0033	0.0154
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0033	0.0681
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0033	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0033	0.0115
Echinococcus granulosus	glutamate receptor 2	0.005	0.0116	0.0406
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0985	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0076	0.0265
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0308	0.2848	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0116	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0033	0.0115
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0116	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0033	0.0115
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0033	0.0033
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0337	0.1184
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0033	0.0154
Echinococcus granulosus	nmda type glutamate receptor	0.0117	0.0829	0.291

Activities

No activities found for this compound.

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: CHEMBL2110000

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1691262