TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 541.724 | Formula: C34H43N3O3
H donors: 2 H acceptors: 2 LogP: 5.44 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@H]1CC2CC(C1)(C(CN2CCCc1ccco1)C)c1cccc(c1)O)CCN1CCc2c(C1)cccc2
InChi: 1S/C34H43N3O3/c1-25-23-37(15-5-11-32-12-6-18-40-32)30-20-29(21-34(25,22-30)28-9-4-10-31(38)19-28)35-33(39)14-17-36-16-13-26-7-2-3-8-27(26)24-36/h2-4,6-10,12,18-19,25,29-30,38H,5,11,13-17,20-24H2,1H3,(H,35,39)/t25?,29-,30?,34?/m0/s1
InChiKey: WUUHQJGXPHAEAZ-PCYVBELPSA-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 multilocularis	family S9 non peptidase ue (S09 family)	0.0927	0.1653	0.1653
Schistosoma mansoni	lamin	0.003	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0927	0.1653	0.1653
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0927	0.1653	0.1653
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0174	0.0275	0.1303
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0047	0.0042	0.5
Schistosoma mansoni	gliotactin	0.0927	0.1653	0.1653
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0156	0.0243	0.3871
Schistosoma mansoni	glutamate receptor NMDA	0.0036	0.0022	0.0022
Loa Loa (eye worm)	carboxylesterase	0.0927	0.1653	0.1653
Onchocerca volvulus		0.0927	0.1653	1
Echinococcus multilocularis	glutamate receptor 2	0.0036	0.0022	0.0022
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.033	0.0561	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0022	0.0022
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0079	0.0079
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.0079	0.0064
Loa Loa (eye worm)	acetyltransferase	0.0159	0.0248	0.0248
Trichomonas vaginalis	spcc417.12 protein, putative	0.0927	0.1653	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0156	0.0243	0.3871
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0067	0.0079	0.0064
Schistosoma mansoni	BC026374 protein (S09 family)	0.0927	0.1653	0.1653
Onchocerca volvulus		0.0927	0.1653	1
Loa Loa (eye worm)	hypothetical protein	0.0927	0.1653	0.1653
Echinococcus multilocularis	nmda type glutamate receptor	0.0085	0.0112	0.0112
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.0079	0.0064
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0047	0.0042	0.0042
Leishmania major	mitochondrial DNA polymerase beta	0.033	0.0561	1
Loa Loa (eye worm)	hypothetical protein	0.5486	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.033	0.0561	1
Giardia lamblia	Histone acetyltransferase GCN5	0.0043	0.0035	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0011	0.0011
Schistosoma mansoni	hypothetical protein	0.0185	0.0296	0.0296
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.5486	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0011	0.0011
Schistosoma mansoni	glutamate receptor NMDA	0.0202	0.0325	0.0325
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0927	0.1653	1
Brugia malayi	intermediate filament protein	0.003	0.0011	0.0011
Brugia malayi	Cytochrome P450 family protein	0.0054	0.0054	0.0054
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0159	0.0248	0.0248
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0061	0.0067	0.0067
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0156	0.0243	0.3398
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0927	0.1653	0.1653
Echinococcus granulosus	carboxylesterase 5A	0.5486	1	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0036	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0927	0.1653	0.1653
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.0079	0.0079
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0927	0.1653	0.1653
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0085	0.0112	0.0112
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0022	0.0022
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.0079	0.0079
Echinococcus granulosus	neuroligin	0.0927	0.1653	0.1653
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0057	0.006	0.0358
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0202	0.0325	0.0325
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0927	0.1653	0.1653
Echinococcus multilocularis	lamin	0.003	0.0011	0.0011
Echinococcus granulosus	lamin dm0	0.003	0.0011	0.0011
Plasmodium falciparum	histone acetyltransferase GCN5	0.0043	0.0035	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0927	0.1653	0.1653
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0155	0.024	0.024
Schistosoma mansoni	acetylcholinesterase	0.0927	0.1653	0.1653
Echinococcus granulosus	acetylcholinesterase	0.5486	1	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0061	0.0068	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0927	0.1653	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0927	0.1653	0.1653
Brugia malayi	hypothetical protein	0.0927	0.1653	0.1653
Echinococcus granulosus	intermediate filament protein	0.003	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0029	0.001	0.001
Echinococcus multilocularis	geminin	0.0185	0.0296	0.0296
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0927	0.1653	1
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0011	0.0011
Onchocerca volvulus		0.0927	0.1653	1
Echinococcus multilocularis	carboxylesterase 5A	0.5486	1	1
Loa Loa (eye worm)	hypothetical protein	0.0927	0.1653	0.1653
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0927	0.1653	0.1653
Brugia malayi	Carboxylesterase family protein	0.5486	1	1
Mycobacterium ulcerans	hypothetical protein	0.0174	0.0275	0.1303
Toxoplasma gondii	hypothetical protein	0.0053	0.0054	0.3216
Brugia malayi	acetyltransferase, GNAT family protein	0.0159	0.0248	0.0248
Echinococcus granulosus	acetylcholinesterase	0.5486	1	1
Onchocerca volvulus		0.0927	0.1653	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0061	0.0067	0.0067
Schistosoma mansoni	hypothetical protein	0.0185	0.0296	0.0296
Brugia malayi	Carboxylesterase family protein	0.0927	0.1653	0.1653
Toxoplasma gondii	aldehyde dehydrogenase	0.0067	0.0079	1
Schistosoma mansoni	intermediate filament proteins	0.003	0.0011	0.0011
Echinococcus multilocularis	acetylcholinesterase	0.5486	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0927	0.1653	0.1653
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0202	0.0325	0.0325
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0036	0.0022	0.0022
Schistosoma mansoni	lipoxygenase	0.0061	0.0067	0.0067
Echinococcus granulosus	BC026374 protein S09 family	0.0927	0.1653	0.1653
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.0079	0.0079
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0011	0.0011
Mycobacterium ulcerans	carboxylesterase, LipT	0.0927	0.1653	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0022	0.0022
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.0079	0.0064
Loa Loa (eye worm)	acetylcholinesterase 1	0.5486	1	1
Echinococcus multilocularis	neuroligin	0.0927	0.1653	0.1653
Schistosoma mansoni	lamin	0.003	0.0011	0.0011
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0927	0.1653	0.1653
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0159	0.0248	0.0248
Entamoeba histolytica	acetyltransferase, GNAT family	0.0043	0.0035	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.033	0.0561	1
Brugia malayi	Carboxylesterase family protein	0.0927	0.1653	0.1653
Echinococcus multilocularis	lamin dm0	0.003	0.0011	0.0011
Onchocerca volvulus		0.0927	0.1653	1
Brugia malayi	Carboxylesterase family protein	0.0927	0.1653	0.1653
Loa Loa (eye worm)	carboxylesterase	0.0927	0.1653	0.1653
Brugia malayi	Carboxylesterase family protein	0.0927	0.1653	0.1653
Echinococcus multilocularis	musashi	0.003	0.0011	0.0011
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0061	0.0068	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0022	0.0022
Echinococcus granulosus	glutamate receptor 2	0.0036	0.0022	0.0022
Loa Loa (eye worm)	cytochrome P450 family protein	0.0054	0.0054	0.0054
Echinococcus granulosus	lamin	0.003	0.0011	0.0011
Chlamydia trachomatis	glutamine binding protein	0.0061	0.0068	0.5
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0061	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0927	0.1653	0.1653
Echinococcus granulosus	geminin	0.0185	0.0296	0.0296
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0927	0.1653	1
Loa Loa (eye worm)	carboxylesterase	0.5486	1	1
Loa Loa (eye worm)	hypothetical protein	0.5486	1	1
Echinococcus multilocularis	acetylcholinesterase	0.5486	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0927	0.1653	0.1653
Echinococcus granulosus	nmda type glutamate receptor	0.0085	0.0112	0.0112

Activities

Activity type	Activity value	Assay description	Source	Reference
Ke (functional)	= 0.32 nM	Inhibition of U69,593 stimulated [35S]GTPgammaS binding to cloned human kappa opioid receptor expressed in CHO cells	ChEMBL.	16509593
Ke (functional)	= 0.32 nM	Inhibition of U69,593 stimulated [35S]GTPgammaS binding to cloned human kappa opioid receptor expressed in CHO cells	ChEMBL.	16509593
Ke (functional)	= 35 nM	Inhibition of DAMGO stimulated [35S]GTPgammaS binding to cloned human mu opioid receptor expressed in CHO cells	ChEMBL.	16509593
Ke (functional)	= 35 nM	Inhibition of DAMGO stimulated [35S]GTPgammaS binding to cloned human mu opioid receptor expressed in CHO cells	ChEMBL.	16509593
Ke (functional)	= 52 nM	Inhibition of DPDPE stimulated [35S]GTPgammaS binding to cloned human delta opioid receptor expressed in CHO cells	ChEMBL.	16509593
Ke (functional)	= 52 nM	Inhibition of DPDPE stimulated [35S]GTPgammaS binding to cloned human delta opioid receptor expressed in CHO cells	ChEMBL.	16509593
Ratio Ke (binding)	= 109	Selectivity for human kappa opioid receptor over human mu opioid receptor	ChEMBL.	16509593
Ratio Ke (binding)	= 163	Selectivity for human kappa opioid receptor over human delta opioid receptor	ChEMBL.	16509593

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: CHEMBL204496

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 353114