TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 539.627 | Formula: C27H37N7O5
H donors: 4 H acceptors: 6 LogP: 0.68 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: OCCCCNC(=O)c1ccccc1OCCn1nnnc1[C@H](NC(=O)C(N)(C)C)COCc1ccccc1
InChi: 1S/C27H37N7O5/c1-27(2,28)26(37)30-22(19-38-18-20-10-4-3-5-11-20)24-31-32-33-34(24)15-17-39-23-13-7-6-12-21(23)25(36)29-14-8-9-16-35/h3-7,10-13,22,35H,8-9,14-19,28H2,1-2H3,(H,29,36)(H,30,37)/t22-/m1/s1
InChiKey: NBBGSGXKOWXVHN-JOCHJYFZSA-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
Trichomonas vaginalis	heat shock protein, putative	0.0039	0.0352	0.0477
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Schistosoma mansoni	heat shock protein	0.0031	0.0198	0.0086
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.4766	1
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0469	0.0592
Toxoplasma gondii	heat shock protein HSP90	0.0046	0.0469	0.1153
Echinococcus granulosus	heat shock protein 90	0.0046	0.0469	0.111
Trypanosoma brucei	polo-like protein kinase	0.0095	0.1324	0.2466
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0043	0.0419	0.0484
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Schistosoma mansoni	heat shock protein	0.0046	0.0469	0.111
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.1324	0.2466
Brugia malayi	chromobox protein homolog 3	0.0039	0.035	0.0177
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0291	0.4766	1
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0291	0.4766	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.1324	0.1169
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.4766	1
Schistosoma mansoni	amidase	0.0101	0.1426	0.4733
Echinococcus granulosus	geminin	0.017	0.2644	0.9341
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0283	0.0408
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0469	0.0592
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0888	0.1634
Echinococcus multilocularis	chromobox protein 1	0.007	0.0888	0.2698
Echinococcus multilocularis	heat shock protein 90	0.0046	0.0469	0.111
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0485	0.0764
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0997	0.311
Mycobacterium ulcerans	hypothetical protein	0.0291	0.4766	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0306	0.0237
Toxoplasma gondii	heat shock protein 90, putative	0.0046	0.0469	0.1153
Giardia lamblia	Grp94/Hsp90	0.0043	0.0419	0.2121
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0283	0.0408
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0031	0.0198	0.0086
Trypanosoma cruzi	heat shock protein 90, putative	0.0039	0.0352	0.0739
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.0419	0.0621
Treponema pallidum	heat shock protein 90	0.0043	0.0419	0.5
Plasmodium vivax	heat shock protein, putative	0.0174	0.2718	0.5538
Schistosoma mansoni	hypothetical protein	0.0037	0.0306	0.0496
Leishmania major	monoglyceride lipase, putative	0.0291	0.4766	1
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Trypanosoma brucei	monoglyceride lipase, putative	0.0291	0.4766	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.1324	0.4348
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.018	0.2818	1
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0888	0.1634
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0291	0.4766	1
Brugia malayi	Hsp90 protein	0.0031	0.0198	0.0023
Loa Loa (eye worm)	hypothetical protein	0.005	0.054	0.0371
Entamoeba histolytica	hypothetical protein	0.0037	0.0306	0.0237
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0039	0.0352	0.1538
Echinococcus granulosus	heat shock protein 90	0.0039	0.0352	0.0669
Schistosoma mansoni	hypothetical protein	0.017	0.2644	0.9341
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0101	0.1426	0.4733
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.0469	0.0983
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0101	0.1426	0.4733
Plasmodium vivax	PST-A protein	0.0291	0.4766	1
Echinococcus granulosus	CREB binding protein	0.018	0.2818	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.035	0.0471
Entamoeba histolytica	hypothetical protein	0.0037	0.0306	0.0237
Plasmodium vivax	endoplasmin, putative	0.0046	0.0469	0.0639
Plasmodium falciparum	lysophospholipase, putative	0.0291	0.4766	1
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Trichomonas vaginalis	conserved hypothetical protein	0.0291	0.4766	1
Plasmodium falciparum	endoplasmin, putative	0.0033	0.0248	0.0251
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.1324	0.4348
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1324	0.2575
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0402	0.197
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Trypanosoma brucei	heat shock protein 90, putative	0.0046	0.0469	0.0592
Schistosoma mansoni	CREB-binding protein 2	0.018	0.2818	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0046	0.0469	0.2552
Plasmodium falciparum	heat shock protein 90	0.0046	0.0469	0.0728
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0283	0.011
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0722	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0039	0.035	0.0177
Echinococcus multilocularis	heat shock protein 90	0.0039	0.0352	0.0669
Schistosoma mansoni	kinase	0.0048	0.0507	0.1255
Trypanosoma cruzi	heat shock protein, putative	0.0031	0.0198	0.0416
Schistosoma mansoni	chromobox protein	0.007	0.0888	0.2698
Brugia malayi	amidase	0.0101	0.1426	0.1273
Echinococcus granulosus	CREB binding protein	0.018	0.2818	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0046	0.0469	0.0983
Loa Loa (eye worm)	CBP-B	0.018	0.2818	0.269
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.035	0.1516
Brugia malayi	jmjC domain containing protein	0.0096	0.1342	0.1188
Brugia malayi	jmjC domain containing protein	0.0035	0.0283	0.011
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.1324	0.2779
Schistosoma mansoni	hypothetical protein	0.017	0.2644	0.9341
Echinococcus multilocularis	chromobox protein 1	0.007	0.0888	0.2698
Echinococcus granulosus	chromobox protein 1	0.007	0.0888	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0589	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.054	0.0371
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0031	0.0198	0.0086
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1324	0.2575
Toxoplasma gondii	heat shock protein 75, putative	0.0031	0.0198	0.0089
Schistosoma mansoni	heat shock protein	0.0046	0.0469	0.111
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0376	0.076
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0469	0.0592
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0175	0.0096
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.1342	0.4416
Trypanosoma cruzi	monoglyceride lipase, putative	0.0291	0.4766	1
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0469	0.0592
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0306	0.0496
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0101	0.1426	0.4733
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.035	0.0471
Schistosoma mansoni	endoplasmin	0.0046	0.0469	0.111
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.054	0.0371
Plasmodium falciparum	esterase, putative	0.0291	0.4766	1
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0149	0.0039
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1324	0.2575
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0039	0.0352	0.0669
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0402	0.0584
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.1324	0.1169
Brugia malayi	hypothetical protein	0.0037	0.0306	0.0133
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.0469	0.0983
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1324	0.2575
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Brugia malayi	Endoplasmin precursor	0.0046	0.0469	0.0298
Trypanosoma brucei	monoglyceride lipase, putative	0.0291	0.4766	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1324	0.2575
Echinococcus multilocularis	geminin	0.017	0.2644	0.9341
Plasmodium vivax	heat shock protein 90, putative	0.0031	0.0198	0.0049
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0283	0.0408
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.1324	0.2779
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0031	0.0198	0.0197
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0352	0.0739
Brugia malayi	TAZ zinc finger family protein	0.018	0.2818	0.269
Echinococcus multilocularis	endoplasmin	0.0043	0.0419	0.0922
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.1324	1
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0291	0.4766	1
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0469	0.0592
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.4766	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0262	0.0088
Trypanosoma cruzi	heat shock protein 90, putative	0.0046	0.0469	0.0983
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0485	0.0764
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0262	0.0088
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Schistosoma mansoni	chromobox protein	0.007	0.0888	0.2698
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.4766	1
Brugia malayi	Heterochromatin protein 1	0.007	0.0888	0.0726
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1324	0.2575
Schistosoma mansoni	fatty-acid amide hydrolase	0.0101	0.1426	0.4733
Mycobacterium tuberculosis	Possible lysophospholipase	0.0291	0.4766	1
Trichomonas vaginalis	heat shock protein, putative	0.0033	0.0248	0.0251
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0101	0.1426	0.4733
Trypanosoma brucei	heat shock protein 90, putative	0.0046	0.0469	0.0592
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0283	0.0408
Brugia malayi	heat shock protein 90	0.0046	0.0469	0.0298
Entamoeba histolytica	hypothetical protein	0.0037	0.0306	0.0237
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0402	0.0584
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.1324	0.4348
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Onchocerca volvulus		0.0031	0.0201	0.0224
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0469	0.0592
Loa Loa (eye worm)	heat shock protein 75	0.0031	0.0198	0.0023
Entamoeba histolytica	heat shock protein 90, putative	0.0046	0.0469	0.0592
Schistosoma mansoni	hypothetical protein	0.0034	0.0262	0.0328
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.1324	0.2466
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.054	0.0371
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0376	0.076
Plasmodium falciparum	heat shock protein 90, putative	0.0174	0.2718	0.5581
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0306	0.0496
Echinococcus granulosus	endoplasmin	0.0043	0.0419	0.0922
Trichomonas vaginalis	endoplasmin, putative	0.0033	0.0248	0.0251
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0291	0.4766	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.0469	0.0983
Loa Loa (eye worm)	heat shock protein 90	0.0046	0.0469	0.0298
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0149	0.0039
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Entamoeba histolytica	heat shock protein 90, putative	0.0046	0.0469	0.0592
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.0419	0.0621
Leishmania major	heat shock protein 83-1	0.0046	0.0469	0.0592
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0201	0.0026
Mycobacterium ulcerans	lysophospholipase	0.0291	0.4766	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0306	0.0496
Loa Loa (eye worm)	hypothetical protein	0.005	0.0542	0.0373
Plasmodium vivax	heat shock protein 86, putative	0.0046	0.0469	0.0639
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.0888	0.0726
Echinococcus granulosus	heat shock protein	0.0046	0.0469	0.111
Loa Loa (eye worm)	endoplasmin	0.0046	0.0469	0.0298
Plasmodium falciparum	lysophospholipase, putative	0.0291	0.4766	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0046	0.0469	0.0592
Echinococcus multilocularis	heat shock protein	0.0046	0.0469	0.111
Trichomonas vaginalis	heat shock protein, putative	0.0046	0.0469	0.0728
Echinococcus multilocularis	CREB binding protein	0.018	0.2818	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0043	0.0419	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.1342	0.4416
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0469	0.0592
Giardia lamblia	Kinase, PLK	0.0095	0.1324	1
Plasmodium falciparum	lysophospholipase, putative	0.0291	0.4766	1
Schistosoma mansoni	endoplasmin	0.0046	0.0469	0.111
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0469	0.0592
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.1324	0.2575
Toxoplasma gondii	Hsp90 domain-containing protein	0.0174	0.2718	1
Trichomonas vaginalis	conserved hypothetical protein	0.0291	0.4766	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1426	0.1273
Echinococcus granulosus	chromobox protein 1	0.007	0.0888	0.2698

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.9 nM	Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay	ChEMBL.	18378446
EC50 (functional)	= 0.9 nM	Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay	ChEMBL.	18378446
Intrinsic activity (functional)	> 85 %	Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay	ChEMBL.	18378446
Intrinsic activity (functional)	> 85 %	Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay	ChEMBL.	18378446

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.

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

Detailed information for compound 510963