TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.485 | Formula: C25H26N2O4
H donors: 0 H acceptors: 1 LogP: 4.53 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CN(Cc2coc(n2)c2cccc3c2cccc3)C)cc(c1OC)OC
InChi: 1S/C25H26N2O4/c1-27(14-17-12-22(28-2)24(30-4)23(13-17)29-3)15-19-16-31-25(26-19)21-11-7-9-18-8-5-6-10-20(18)21/h5-13,16H,14-15H2,1-4H3
InChiKey: SJILROQXQCHPMZ-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
Loa Loa (eye worm)	TAR-binding protein	0.0279	0.2754	0.2691
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0152	0.1277	0.337
Loa Loa (eye worm)	acetylcholinesterase 1	0.0902	1	1
Schistosoma mansoni	hypothetical protein	0.0108	0.0763	0.0683
Onchocerca volvulus		0.0152	0.1277	0.8605
Echinococcus granulosus	survival motor neuron protein 1	0.0264	0.257	0.257
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.005	0.0086	0.0086
Echinococcus granulosus	GPCR family 2	0.005	0.0086	0.0086
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0152	0.1277	0.5
Loa Loa (eye worm)	hypothetical protein	0.0264	0.257	0.2505
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0152	0.1277	0.1201
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0152	0.1277	0.1201
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0078	0.0411	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1346	0.1271
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1277	0.1201
Brugia malayi	Carboxylesterase family protein	0.0152	0.1277	0.1201
Echinococcus granulosus	tar DNA binding protein	0.0279	0.2754	0.2754
Echinococcus granulosus	carboxylesterase 5A	0.0902	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0107	0.0747	0.0643
Brugia malayi	latrophilin 2 splice variant baaae	0.0108	0.0763	0.0683
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0107	0.0747	0.0643
Echinococcus multilocularis	neuroligin	0.0152	0.1277	0.1277
Echinococcus multilocularis	geminin	0.0189	0.17	0.17
Entamoeba histolytica	hypothetical protein	0.0078	0.0411	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.005	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0763	0.0683
Echinococcus multilocularis	GPCR, family 2	0.005	0.0086	0.0086
Echinococcus multilocularis	acetylcholinesterase	0.0902	1	1
Echinococcus granulosus	acetylcholinesterase	0.0902	1	1
Echinococcus granulosus	neuroligin	0.0152	0.1277	0.1277
Brugia malayi	TAR-binding protein	0.0279	0.2754	0.2691
Brugia malayi	hypothetical protein	0.0264	0.257	0.2505
Loa Loa (eye worm)	hypothetical protein	0.0902	1	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1277	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1463	0.1388
Brugia malayi	Carboxylesterase family protein	0.0152	0.1277	0.1201
Echinococcus multilocularis	tar DNA binding protein	0.0279	0.2754	0.2754
Schistosoma mansoni	hypothetical protein	0.0189	0.17	0.1628
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0902	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.005	0.0086	0.0086
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0158	0.1346	0.1271
Schistosoma mansoni	tar DNA-binding protein	0.0279	0.2754	0.2691
Entamoeba histolytica	hypothetical protein	0.0078	0.0411	0.5
Onchocerca volvulus		0.0152	0.1277	0.8605
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0152	0.1277	0.1277
Brugia malayi	hypothetical protein	0.0152	0.1277	0.1201
Echinococcus multilocularis	microtubule associated protein 2	0.0769	0.8452	0.8452
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1277	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1277	0.1201
Schistosoma mansoni	hypothetical protein	0.0054	0.0128	0.0043
Onchocerca volvulus		0.0152	0.1277	0.8605
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0152	0.1277	0.337
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0152	0.1277	0.1277
Trichomonas vaginalis	spcc417.12 protein, putative	0.0152	0.1277	0.5
Onchocerca volvulus		0.0152	0.1277	0.8605
Echinococcus granulosus	acetylcholinesterase	0.0902	1	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1277	0.1201
Entamoeba histolytica	hypothetical protein	0.0078	0.0411	0.5
Brugia malayi	Carboxylesterase family protein	0.0902	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0279	0.2754	0.2691
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1277	0.1201
Echinococcus granulosus	BC026374 protein S09 family	0.0152	0.1277	0.1277
Schistosoma mansoni	hypothetical protein	0.0189	0.17	0.1628
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0078	0.0411	0.0411
Echinococcus granulosus	para nitrobenzyl esterase	0.0152	0.1277	0.1277
Onchocerca volvulus		0.0152	0.1277	0.8605
Loa Loa (eye worm)	carboxylesterase	0.0152	0.1277	0.1201
Entamoeba histolytica	hypothetical protein	0.0078	0.0411	0.5
Echinococcus granulosus	geminin	0.0189	0.17	0.17
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0263	0.2565	1
Brugia malayi	RNA binding protein	0.0279	0.2754	0.2691
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0856	0.9457	0.9457
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0158	0.1346	0.1271
Schistosoma mansoni	acetylcholinesterase	0.0152	0.1277	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1277	0.1201
Echinococcus multilocularis	carboxylesterase 5A	0.0902	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0107	0.0747	0.0643
Onchocerca volvulus		0.0168	0.1463	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0152	0.1277	0.5
Echinococcus granulosus	microtubule associated protein 2	0.0769	0.8452	0.8452
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0152	0.1277	0.1201
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0158	0.1346	0.1271
Schistosoma mansoni	transcription factor LCR-F1	0.0078	0.0411	0.0328
Schistosoma mansoni	tar DNA-binding protein	0.0279	0.2754	0.2691
Loa Loa (eye worm)	carboxylesterase	0.0902	1	1
Loa Loa (eye worm)	RNA binding protein	0.0279	0.2754	0.2691
Echinococcus multilocularis	acetylcholinesterase	0.0902	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0279	0.2754	0.2691
Echinococcus multilocularis	para nitrobenzyl esterase	0.0152	0.1277	0.1277
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0152	0.1277	0.1277
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0152	0.1277	0.1201
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0107	0.0747	1
Loa Loa (eye worm)	hypothetical protein	0.0902	1	1
Brugia malayi	Carboxylesterase family protein	0.0152	0.1277	0.1201
Brugia malayi	hypothetical protein	0.0168	0.1463	0.1388
Loa Loa (eye worm)	carboxylesterase	0.0152	0.1277	0.1201
Schistosoma mansoni	microtubule-associated protein tau	0.0769	0.8452	0.8439
Brugia malayi	hypothetical protein	0.0078	0.0411	0.0328
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0279	0.2754	0.2691
Schistosoma mansoni	gliotactin	0.0152	0.1277	0.1201
Brugia malayi	RNA recognition motif domain containing protein	0.0279	0.2754	0.2691
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0152	0.1277	0.337
Schistosoma mansoni	hypothetical protein	0.0078	0.0411	0.0328
Echinococcus multilocularis	survival motor neuron protein 1	0.0264	0.257	0.257
Schistosoma mansoni	survival motor neuron protein	0.0054	0.0128	0.0043
Brugia malayi	Carboxylesterase family protein	0.0152	0.1277	0.1201
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.0128	0.0043
Schistosoma mansoni	tar DNA-binding protein	0.0279	0.2754	0.2691
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.005	0.0086	0.0086
Schistosoma mansoni	BC026374 protein (S09 family)	0.0152	0.1277	0.1201

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -3 %	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1	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: CHEMBL1858460

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1056840