TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 495.654 | Formula: C29H41N3O4
H donors: 1 H acceptors: 2 LogP: 5.2 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCCOC(=O)N1CCc2c(C1C(=O)NCCN(C(C)C)C(C)C)ccc(c2)OCc1ccccc1
InChi: 1S/C29H41N3O4/c1-6-18-35-29(34)32-16-14-24-19-25(36-20-23-10-8-7-9-11-23)12-13-26(24)27(32)28(33)30-15-17-31(21(2)3)22(4)5/h7-13,19,21-22,27H,6,14-18,20H2,1-5H3,(H,30,33)
InChiKey: LDAHRLPJGZQQGY-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	growth hormone secretagogue 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	rhodopsin-like orphan GPCR	growth hormone secretagogue receptor	289 aa	243 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0152	0.0356	0.0333
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0076	0.0053	0.0023
Echinococcus multilocularis	glutamate receptor 4	0.0128	0.0261	0.0238
Brugia malayi	Amidase family protein	0.0309	0.0985	0.0959
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0101	0.0154	0.0131
Trypanosoma cruzi	amidase, putative	0.0309	0.0985	0.1522
Loa Loa (eye worm)	carboxylesterase	0.0076	0.0053	0.0023
Trichomonas vaginalis	lipase containing protein, putative	0.1641	0.631	1
Brugia malayi	Glutamate receptor 2 precursor	0.0229	0.0666	0.0639
Onchocerca volvulus		0.0076	0.0053	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Mycobacterium ulcerans	carboxylesterase, LipT	0.0667	0.2414	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0076	0.0053	0.0023
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0076	0.0053	0.0029
Schistosoma mansoni	glutamate receptor AMPA	0.0101	0.0154	0.0125
Mycobacterium tuberculosis	Probable amidase AmiB2 (aminohydrolase)	0.0309	0.0985	0.4082
Schistosoma mansoni	glutamate receptor AMPA	0.0101	0.0154	0.0125
Toxoplasma gondii	prolyl endopeptidase	0.007	0.0029	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0229	0.0666	0.0639
Trypanosoma cruzi	hypothetical protein, conserved	0.1641	0.631	1
Onchocerca volvulus		0.0076	0.0053	0.0037
Schistosoma mansoni	acetylcholinesterase	0.0076	0.0053	0.0023
Brugia malayi	hypothetical protein	0.0076	0.0053	0.0023
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0076	0.0053	0.0029
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0152	0.0356	0.0333
Schistosoma mansoni	glutamate receptor kainate	0.0133	0.0279	0.025
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.1641	0.631	0.6301
Brugia malayi	Carboxylesterase family protein	0.0076	0.0053	0.0023
Loa Loa (eye worm)	acetylcholinesterase 1	0.0076	0.0053	0.0023
Schistosoma mansoni	amidase	0.2563	1	1
Onchocerca volvulus		0.1641	0.631	1
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0309	0.0985	0.0964
Loa Loa (eye worm)	lipase	0.1641	0.631	0.6299
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0076	0.0053	0.0029
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0076	0.0053	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Brugia malayi	Carboxylesterase family protein	0.0076	0.0053	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Leishmania major	hypothetical protein, conserved	0.0309	0.0985	0.1522
Echinococcus multilocularis	para nitrobenzyl esterase	0.0076	0.0053	0.0029
Echinococcus granulosus	glutamate receptor 2	0.0211	0.0593	0.0571
Echinococcus granulosus	para nitrobenzyl esterase	0.0076	0.0053	0.0029
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0249	0.0743	0.0721
Echinococcus granulosus	carboxylesterase 5A	0.0076	0.0053	0.0029
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0309	0.0985	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.2563	1	1
Trypanosoma brucei	lipase domain protein, putative	0.1641	0.631	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0152	0.0356	0.0333
Trypanosoma cruzi	hypothetical protein, conserved	0.1641	0.631	1
Loa Loa (eye worm)	amidase	0.0309	0.0985	0.0959
Brugia malayi	Lipase family protein	0.1641	0.631	0.6299
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0101	0.0154	0.0131
Schistosoma mansoni	glutamate receptor NMDA	0.0101	0.0154	0.0125
Onchocerca volvulus		0.0076	0.0053	0.0037
Mycobacterium tuberculosis	Probable amidase AmiA2 (aminohydrolase)	0.0309	0.0985	0.4082
Echinococcus multilocularis	prolyl endopeptidase	0.007	0.0029	0.0006
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0166	0.0411	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0261	0.0232
Mycobacterium leprae	PROBABLE AMIDASE AMIC (AMINOHYDROLASE)	0.0309	0.0985	0.5
Loa Loa (eye worm)	glutamate receptor 2	0.0101	0.0154	0.0125
Echinococcus multilocularis	glutamate receptor 2	0.0229	0.0666	0.0644
Schistosoma mansoni	glutamate receptor kainate	0.0101	0.0154	0.0125
Trichomonas vaginalis	lipase containing protein, putative	0.1641	0.631	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0667	0.2414	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.2563	1	1
Schistosoma mansoni	fatty-acid amide hydrolase	0.2563	1	1
Echinococcus multilocularis	glutamate receptor 2	0.0249	0.0743	0.0721
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0261	0.0232
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0076	0.0053	0.0023
Echinococcus multilocularis	glutamate receptor 2	0.0211	0.0593	0.0571
Mycobacterium tuberculosis	Possible amidase (aminohydrolase)	0.0309	0.0985	0.4082
Echinococcus granulosus	glutamate receptor 4	0.0128	0.0261	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0261	0.0232
Brugia malayi	Glutamate receptor 1 precursor	0.0229	0.0666	0.0639
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.1641	0.631	0.6301
Echinococcus granulosus	acetylcholinesterase	0.0076	0.0053	0.0029
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.2563	1	1
Brugia malayi	Carboxylesterase family protein	0.0076	0.0053	0.0023
Schistosoma mansoni	glutamate receptor kainate	0.0133	0.0279	0.025
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0076	0.0053	0.0023
Schistosoma mansoni	gliotactin	0.0076	0.0053	0.0023
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0309	0.0985	0.1522
Mycobacterium tuberculosis	Probable amidase AmiC (aminohydrolase)	0.0309	0.0985	0.4082
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0166	0.0411	0.0388
Echinococcus granulosus	prolyl endopeptidase	0.007	0.0029	0.0006
Loa Loa (eye worm)	carboxylesterase	0.0076	0.0053	0.0023
Echinococcus granulosus	acetylcholinesterase	0.0076	0.0053	0.0029
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0249	0.0743	0.0721
Schistosoma mansoni	BC026374 protein (S09 family)	0.0076	0.0053	0.0023
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0309	0.0985	0.0959
Mycobacterium tuberculosis	Probable amidase AmiD (acylamidase) (acylase)	0.0309	0.0985	0.4082
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Loa Loa (eye worm)	amidase	0.0309	0.0985	0.0959
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0152	0.0356	0.0333
Echinococcus granulosus	BC026374 protein S09 family	0.0076	0.0053	0.0029
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0076	0.0053	0.0219
Echinococcus granulosus	neuroligin	0.0076	0.0053	0.0029
Loa Loa (eye worm)	hypothetical protein	0.2563	1	1
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0309	0.0985	0.5
Trypanosoma brucei	lipase domain protein, putative	0.1641	0.631	1
Brugia malayi	Carboxylesterase family protein	0.0076	0.0053	0.0023
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0309	0.0985	0.0964
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0309	0.0985	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0076	0.0053	0.0029
Leishmania major	hypothetical protein, conserved	0.1641	0.631	1
Echinococcus multilocularis	neuroligin	0.0076	0.0053	0.0029
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0309	0.0985	0.0964
Echinococcus granulosus	glutamate receptor 1	0.0128	0.0261	0.0238
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0152	0.0356	0.0333
Brugia malayi	Amidase family protein	0.0309	0.0985	0.0959
Onchocerca volvulus		0.0076	0.0053	0.0037
Trypanosoma cruzi	amidase, putative	0.0309	0.0985	0.1522
Onchocerca volvulus		0.0076	0.0053	0.0037
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0152	0.0356	0.0333
Schistosoma mansoni	glutamate receptor NMDA	0.0121	0.0231	0.0202
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0309	0.0985	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0309	0.0985	0.0964
Echinococcus granulosus	glutamate receptor 2	0.0249	0.0743	0.0721
Echinococcus multilocularis	carboxylesterase 5A	0.0076	0.0053	0.0029
Schistosoma mansoni	ATP-binding cassette transporter	0.0101	0.0154	0.0125
Brugia malayi	Carboxylesterase family protein	0.0076	0.0053	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Loa Loa (eye worm)	carboxylesterase	0.0076	0.0053	0.0023
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0309	0.0985	0.5
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0053	0.0023
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A)	0.0309	0.0985	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0076	0.0053	0.0029
Brugia malayi	Carboxylesterase family protein	0.0076	0.0053	0.0023
Brugia malayi	putative amidase	0.0309	0.0985	0.0959
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0076	0.0053	0.0023
Echinococcus granulosus	fatty acid amide hydrolase 1	0.2563	1	1
Schistosoma mansoni	fatty-acid amide hydrolase	0.0309	0.0985	0.0959

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 3.4 nM	In vitro effective concentration against human growth hormone secretagogues	ChEMBL.	15780609
EC50 (functional)	= 3.4 nM	In vitro effective concentration against human growth hormone secretagogues	ChEMBL.	15780609

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 317789