TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.522 | Formula: C27H28N2O5
H donors: 1 H acceptors: 1 LogP: 4.57 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1OCCN1CC(CCOc2cccc3c2c2ccccc2[nH]3)OCC1=O
InChi: 1S/C27H28N2O5/c1-31-23-10-4-5-11-24(23)33-16-14-29-17-19(34-18-26(29)30)13-15-32-25-12-6-9-22-27(25)20-7-2-3-8-21(20)28-22/h2-12,19,28H,13-18H2,1H3
InChiKey: VANQAPUAZCJPGY-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
Treponema pallidum	fructose-bisphosphate aldolase	0.0323	0.4054	0.5
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0153	0.0153
Echinococcus multilocularis	glycogen phosphorylase	0.0221	0.2629	1
Brugia malayi	Pre-SET motif family protein	0.0094	0.0868	0.0994
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0319	0.0365
Leishmania major	hypothetical protein, conserved	0.0037	0.0068	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0067	0.0478	0.0548
Giardia lamblia	Glycogen phosphorylase	0.0221	0.2629	0.6485
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0068	0.0077
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0106	0.1022	0.3887
Echinococcus granulosus	chromobox protein 1	0.0077	0.0624	0.2375
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0068	0.5
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0221	0.2629	0.2579
Echinococcus granulosus	histone lysine methyltransferase setb	0.0094	0.0868	0.33
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0068	0.0077
Brugia malayi	jmjC domain containing protein	0.0039	0.0095	0.0108
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0198	0.0132
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0068	0.0257
Schistosoma mansoni	chromobox protein	0.0077	0.0624	0.2375
Echinococcus multilocularis	lysine specific demethylase 5A	0.0039	0.0095	0.036
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0095	0.0882	0.2924
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0321	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0076	0.0087
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0106	0.1022	0.3887
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0094	0.0868	0.33
Brugia malayi	jmjC domain containing protein	0.0106	0.1022	0.117
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0153	0.0086
Entamoeba histolytica	glycogen phosphorylase, putative	0.0221	0.2629	0.5508
Echinococcus granulosus	glycogen phosphorylase	0.0221	0.2629	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0068	0.0257
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0319	0.0365
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0188	0.0715
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0076	0.0087
Echinococcus multilocularis	glycogen phosphorylase	0.0221	0.2629	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0068	0.0077
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0068	0.0077
Onchocerca volvulus		0.0037	0.0068	0.0068
Schistosoma mansoni	jumonji domain containing protein	0.0084	0.072	0.2737
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0188	0.0715
Echinococcus multilocularis	jumonji domain containing protein	0.0045	0.0176	0.0669
Brugia malayi	carbohydrate phosphorylase	0.0221	0.2629	0.3011
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0107	0.1043	0.3968
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0094	0.0868	0.33
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0095	0.036
Onchocerca volvulus		0.0034	0.0023	0.0023
Loa Loa (eye worm)	heterochromatin protein 1	0.0077	0.0624	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0153	0.0175
Toxoplasma gondii	ABC1 family protein	0.0037	0.0068	0.0779
Chlamydia trachomatis	glycogen phosphorylase	0.0221	0.2629	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0659	0.8732	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.4054	0.4014
Brugia malayi	beta-lactamase family protein	0.0037	0.0068	0.0077
Onchocerca volvulus		0.0107	0.1043	0.1043
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0221	0.2629	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0868	0.0994
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0039	0.0095	0.036
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0068	0.5
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0221	0.2629	0.2579
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.4054	0.4014
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0068	0.0779
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0188	0.0715
Trichomonas vaginalis	set domain proteins, putative	0.075	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0188	0.0715
Brugia malayi	Pre-SET motif family protein	0.0659	0.8732	1
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0221	0.2629	0.2629
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0158	0.1751	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0158	0.1751	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0323	0.4054	1
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.0624	0.0561
Loa Loa (eye worm)	jmjC domain-containing protein	0.0039	0.0095	0.0108
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0094	0.0868	1
Echinococcus granulosus	jumonji domain containing protein	0.0045	0.0176	0.0669
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0188	0.0715
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0068	0.0257
Echinococcus multilocularis	chromobox protein 1	0.0077	0.0624	0.2375
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0068	0.0077
Echinococcus granulosus	Glycosyl transferase family 35	0.0221	0.2629	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0023	0.0026
Brugia malayi	chromobox protein homolog 3	0.0043	0.0153	0.0175
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.4054	0.4014
Brugia malayi	beta-lactamase	0.0037	0.0068	0.0077
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0094	0.0868	0.33
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0095	0.0882	0.4837
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.0624	0.0561
Plasmodium falciparum	phd finger protein, putative	0.0032	0	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0237	0.2852	1
Echinococcus granulosus	glycogen phosphorylase	0.0221	0.2629	1
Onchocerca volvulus		0.0037	0.0068	0.0068
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0319	0.0365
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.4054	0.4014
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0068	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0188	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0068	0.0077
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0188	0.0715
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0094	0.0868	0.33
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0068	0.0077
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0153	0.0086
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.4054	0.4014
Loa Loa (eye worm)	glycogen phosphorylase	0.0221	0.2629	0.3011
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.0198	0.0198
Entamoeba histolytica	glycogen phosphorylase, putative	0.0221	0.2629	0.5508
Echinococcus granulosus	lysine specific demethylase 5A	0.0039	0.0095	0.036
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0091	0.0819	0.3116
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0068	0.0077
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0198	0.0132
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0323	0.4054	1
Echinococcus granulosus	chromobox protein 1	0.0077	0.0624	0.2375
Onchocerca volvulus		0.0037	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0068	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0319	0.0365
Schistosoma mansoni	glycogen phosphorylase	0.0095	0.0882	0.3354
Schistosoma mansoni	glycogen phosphorylase	0.0221	0.2629	1
Plasmodium vivax	SET domain protein, putative	0.0094	0.0868	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0188	0.0215
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0188	0.0215
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0094	0.0868	0.33
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.4054	0.4014
Schistosoma mansoni	hypothetical protein	0.0038	0.0076	0.0289
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.4054	0.4014
Brugia malayi	Heterochromatin protein 1	0.0077	0.0624	0.0715
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0068	0.0257
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.4054	0.4014
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0068	0.0077
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0158	0.1751	0.6044
Schistosoma mansoni	glycogen phosphorylase	0.0221	0.2629	1
Echinococcus multilocularis	chromobox protein 1	0.0077	0.0624	0.2375
Schistosoma mansoni	chromobox protein	0.0077	0.0624	0.2375
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0323	0.4054	1

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: CHEMBL2440788

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1794651