TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.392 | Formula: C18H22N4O3
H donors: 0 H acceptors: 3 LogP: 2.82 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCN(c1cn(c(c1)C(=O)N1CCCC1)C)c1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C18H22N4O3/c1-3-21(14-6-8-15(9-7-14)22(24)25)16-12-17(19(2)13-16)18(23)20-10-4-5-11-20/h6-9,12-13H,3-5,10-11H2,1-2H3
InChiKey: BHLHFOONNXHUKO-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	androgen receptor	Starlite/ChEMBL	References

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
Onchocerca volvulus		0.0041	0.0553	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0	0.5
Onchocerca volvulus		0.0041	0.0553	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0029	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0553	0.0553
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0	0.5
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0029	0	0.5
Onchocerca volvulus		0.0041	0.0553	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0041	0.0553	0.5
Brugia malayi	Choline O-acetyltransferase	0.0196	0.7792	0.7792
Loa Loa (eye worm)	hypothetical protein	0.0243	1	1
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0029	0	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0041	0.0553	0.0553
Brugia malayi	Carboxylesterase family protein	0.0243	1	1
Loa Loa (eye worm)	hypothetical protein	0.0196	0.7792	0.7792
Trypanosoma brucei	hypothetical protein, conserved	0.0029	0	0.5
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0029	0	0.5
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0553	0.0553
Schistosoma mansoni	BC026374 protein (S09 family)	0.0041	0.0553	0.0553
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0029	0	0.5
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0029	0	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0041	0.0553	0.0553
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0041	0.0553	0.5
Loa Loa (eye worm)	hypothetical protein	0.0243	1	1
Echinococcus multilocularis	choline O acetyltransferase	0.0196	0.7792	0.7792
Loa Loa (eye worm)	carboxylesterase	0.0041	0.0553	0.0553
Schistosoma mansoni	gliotactin	0.0041	0.0553	0.0553
Mycobacterium ulcerans	carboxylesterase, LipT	0.0041	0.0553	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0243	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0553	0.0553
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0553	0.0553
Trichomonas vaginalis	spcc417.12 protein, putative	0.0041	0.0553	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0041	0.0553	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0553	0.0553
Echinococcus granulosus	BC026374 protein S09 family	0.0041	0.0553	0.0553
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0029	0	0.5
Echinococcus granulosus	neuroligin	0.0041	0.0553	0.0553
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0029	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0553	0.0553
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0029	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0041	0.0553	0.0553
Echinococcus granulosus	acetylcholinesterase	0.0243	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0553	0.0553
Schistosoma mansoni	choline o-acyltransferase	0.0196	0.7792	0.7792
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0	0.5
Brugia malayi	hypothetical protein	0.0041	0.0553	0.0553
Echinococcus granulosus	choline O acetyltransferase	0.0196	0.7792	0.7792
Loa Loa (eye worm)	carboxylesterase	0.0243	1	1
Loa Loa (eye worm)	carboxylesterase	0.0041	0.0553	0.0553
Brugia malayi	Carboxylesterase family protein	0.0041	0.0553	0.0553
Echinococcus multilocularis	neuroligin	0.0041	0.0553	0.0553
Brugia malayi	Carboxylesterase family protein	0.0041	0.0553	0.0553
Schistosoma mansoni	acetylcholinesterase	0.0041	0.0553	0.0553
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0029	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0243	1	1
Echinococcus granulosus	acetylcholinesterase	0.0243	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.0553	0.0553
Echinococcus multilocularis	acetylcholinesterase	0.0243	1	1
Leishmania major	carnitine/choline acetyltransferase, putative	0.0029	0	0.5
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0029	0	0.5
Loa Loa (eye worm)	choline O-acetyltransferase	0.0196	0.7792	0.7792
Echinococcus granulosus	carboxylesterase 5A	0.0243	1	1
Brugia malayi	Carboxylesterase family protein	0.0041	0.0553	0.0553
Brugia malayi	Choline O-acetyltransferase	0.0196	0.7792	0.7792
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0553	0.0553
Loa Loa (eye worm)	acetylcholinesterase 1	0.0243	1	1
Onchocerca volvulus		0.0041	0.0553	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0041	0.0553	0.5
Leishmania major	carnitine palmitoyltransferase-like protein	0.0029	0	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0041	0.0553	0.0553
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0041	0.0553	0.0553
Onchocerca volvulus		0.0041	0.0553	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0041	0.0553	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0553	0.0553
Echinococcus multilocularis	acetylcholinesterase	0.0243	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0041	0.0553	0.0553
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 15.5 uM	Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method	ChEMBL.	18571420
Ki (binding)	= 2 uM	Displacement of [3H]testosterone from wild type human androgen receptor	ChEMBL.	18571420

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: CHEMBL481355

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 985343