TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.541 | Formula: C26H30N4O3
H donors: 1 H acceptors: 3 LogP: 3.14 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)c1ccccc1)[C@@H]1CC[C@H](CC1)Cn1c(=O)[nH]c2c(c1=O)cccc2
InChi: 1S/C26H30N4O3/c31-24(29-16-14-28(15-17-29)21-6-2-1-3-7-21)20-12-10-19(11-13-20)18-30-25(32)22-8-4-5-9-23(22)27-26(30)33/h1-9,19-20H,10-18H2,(H,27,33)/t19-,20-
InChiKey: BPEZFHQODUPVMF-MXVIHJGJSA-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 granulosus	c-Jun N-terminal kinases	0.0278	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0157	0.5523	0.5523
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0212	0.0212
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0212
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0026	0.0736	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0212	0.0212
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0212	0.0212
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0212	0.0212
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0212	0.0212
Loa Loa (eye worm)	carboxylesterase	0.0026	0.0736	0.0736
Echinococcus multilocularis	acetylcholinesterase	0.0157	0.5523	0.5523
Echinococcus granulosus	carboxylesterase 5A	0.0157	0.5523	0.5523
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0212	0.0212
Echinococcus multilocularis	neuroligin	0.0026	0.0736	0.0736
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0212
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0212	0.0212
Onchocerca volvulus		0.0026	0.0736	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0212
Onchocerca volvulus		0.0026	0.0736	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0736	0.0736
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0212	0.0212
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0212	0.0212
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0212
Schistosoma mansoni	gliotactin	0.0026	0.0736	0.0736
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0736	0.0736
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0212	0.0212
Echinococcus granulosus	neuroligin	0.0026	0.0736	0.0736
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0212	0.0212
Echinococcus granulosus	acetylcholinesterase	0.0157	0.5523	0.5523
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0736	0.0736
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0026	0.0736	0.5
Brugia malayi	Carboxylesterase family protein	0.0157	0.5523	0.5523
Mycobacterium ulcerans	carboxylesterase, LipT	0.0026	0.0736	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0736	0.0736
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0212	0.0212
Echinococcus multilocularis	para nitrobenzyl esterase	0.0026	0.0736	0.0736
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0212	0.0212
Echinococcus multilocularis	carboxylesterase 5A	0.0157	0.5523	0.5523
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0157	0.5523	0.5523
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0212	0.0212
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0212	0.0212
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0212	0.0212
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0212	0.0212
Brugia malayi	Carboxylesterase family protein	0.0026	0.0736	0.0736
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0212	0.0212
Brugia malayi	Carboxylesterase family protein	0.0026	0.0736	0.0736
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0026	0.0736	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0212	0.0212
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0212	0.0212
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0212	0.0212
Brugia malayi	hypothetical protein	0.0026	0.0736	0.0736
Loa Loa (eye worm)	hypothetical protein	0.0157	0.5523	0.5523
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0278	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0157	0.5523	0.5523
Echinococcus granulosus	acetylcholinesterase	0.0157	0.5523	0.5523
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0026	0.0736	0.0736
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0212	0.0212
Echinococcus multilocularis	acetylcholinesterase	0.0157	0.5523	0.5523
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0212	0.0212
Echinococcus granulosus	para nitrobenzyl esterase	0.0026	0.0736	0.0736
Schistosoma mansoni	acetylcholinesterase	0.0026	0.0736	0.0736
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0026	0.0736	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0026	0.0736	0.0736
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0026	0.0736	0.0736
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0026	0.0736	0.0736
Trichomonas vaginalis	spcc417.12 protein, putative	0.0026	0.0736	0.5
Brugia malayi	Carboxylesterase family protein	0.0026	0.0736	0.0736
Brugia malayi	nuclear hormone receptor	0.0012	0.0212	0.0212
Schistosoma mansoni	coup transcription factor	0.0012	0.0212	0.0212
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0212	0.0212
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0278	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0736	0.0736
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0212	0.0212
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0212
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0736	0.0736
Brugia malayi	Carboxylesterase family protein	0.0026	0.0736	0.0736
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0212
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0212	0.0212
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0212	0.0212
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0212	0.0212
Onchocerca volvulus		0.0026	0.0736	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0212	0.0212
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0212	0.0212
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0026	0.0736	0.0736
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0736	0.0736
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0212	0.0212
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0212	0.0212
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0212	0.0212
Brugia malayi	ecdysteroid receptor	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0212
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0212	0.0212
Schistosoma mansoni	BC026374 protein (S09 family)	0.0026	0.0736	0.0736
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0212	0.0212
Loa Loa (eye worm)	carboxylesterase	0.0026	0.0736	0.0736
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0212	0.0212
Brugia malayi	Carboxylesterase family protein	0.0157	0.5523	0.5523
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0212	0.0212
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0212	0.0212
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0212	0.0212
Onchocerca volvulus		0.0026	0.0736	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0736	0.0736
Schistosoma mansoni	serine/threonine protein kinase	0.0278	1	1
Loa Loa (eye worm)	carboxylesterase	0.0157	0.5523	0.5523
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0212	0.0212
Onchocerca volvulus		0.0026	0.0736	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0736	0.0736
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0212	0.0212
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0212	0.0212
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0212	0.0212
Brugia malayi	steroid hormone receptor	0.0012	0.0212	0.0212
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0736	0.0736
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0212	0.0212
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0212	0.0212
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0212	0.0212
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0212	0.0212

Activities

Activity type	Activity value	Assay description	Source	Reference
Stabilty (ADMET)	= 0 %	Metabolic stability assessed as human recombinant CYP3A4-mediated stability measured as compound remaining at 1 uM after 1 hr by LC-MS analysis	ChEMBL.	25847770

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: CHEMBL3422598

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1931998