TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 540.651 | Formula: C29H40N4O6
H donors: 1 H acceptors: 4 LogP: 5.18 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C1N(CCc2c1ccc(c2)Oc1cccc(c1)[N+](=O)[O-])C(=O)OC(C)(C)C)NCCN(C(C)C)C(C)C
InChi: 1S/C29H40N4O6/c1-19(2)31(20(3)4)16-14-30-27(34)26-25-12-11-24(38-23-10-8-9-22(18-23)33(36)37)17-21(25)13-15-32(26)28(35)39-29(5,6)7/h8-12,17-20,26H,13-16H2,1-7H3,(H,30,34)
InChiKey: UFELWBFUKQPNAU-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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0325	0.6948	1
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0578	0.0578
Echinococcus granulosus	cathepsin b	0.0154	0.263	0.263
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Giardia lamblia	Cathepsin B precursor	0.006	0.0228	0.5
Onchocerca volvulus		0.0073	0.0578	0.3128
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0154	0.263	0.263
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0578	0.0578
Onchocerca volvulus		0.0073	0.0578	0.3128
Echinococcus granulosus	cathepsin b	0.0154	0.263	0.263
Echinococcus multilocularis	cathepsin b	0.0154	0.263	0.2178
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0578	0.0578
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Onchocerca volvulus		0.0073	0.0578	0.3128
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0325	0.6948	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Echinococcus granulosus	thymidylate synthase	0.0124	0.1848	0.1848
Entamoeba histolytica	cysteine proteinase, putative	0.0073	0.0578	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0446	1	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0124	0.1848	0.1674
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Leishmania major	cathepsin L-like protease	0.0073	0.0578	0.0521
Trypanosoma cruzi	cruzipain precursor, putative	0.0073	0.0578	0.0832
Leishmania major	cathepsin L-like protease	0.0073	0.0578	0.0521
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Loa Loa (eye worm)	ctsf protein	0.0073	0.0578	0.0578
Onchocerca volvulus	Cathepsin L homolog	0.0073	0.0578	0.3128
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0059	0.0209	0.0301
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0073	0.0578	0.0578
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0124	0.1848	0.1848
Giardia lamblia	Cathepsin B precursor	0.006	0.0228	0.5
Brugia malayi	thymidylate synthase	0.0124	0.1848	0.1848
Trichomonas vaginalis	conserved hypothetical protein	0.0059	0.0209	0.3619
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0073	0.0578	0.0578
Echinococcus multilocularis	thymidylate synthase	0.0124	0.1848	0.1348
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0325	0.6948	1
Leishmania major	cathepsin L-like protease	0.0073	0.0578	0.0521
Brugia malayi	cathepsin B-like cysteine proteinase	0.0154	0.263	0.263
Giardia lamblia	Cathepsin B precursor	0.006	0.0228	0.5
Brugia malayi	hypothetical protein	0.0059	0.0209	0.0209
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0578	0.0832
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0073	0.0578	1
Leishmania major	cathepsin L-like protease	0.0073	0.0578	0.0521
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0073	0.0578	0.0578
Brugia malayi	Papain family cysteine protease containing protein	0.0073	0.0578	0.0578
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0578	0.0832
Schistosoma mansoni	cathepsin F (C01 family)	0.0073	0.0578	0.0578
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0073	0.0578	0.0578
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0578	0.0578
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0325	0.6948	1
Onchocerca volvulus		0.0073	0.0578	0.3128
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0578	0.0578
Leishmania major	cathepsin L-like protease	0.0073	0.0578	0.0521
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0578	0.0578
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0073	0.0578	0.0578
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0073	0.0578	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.263	0.263
Loa Loa (eye worm)	fibroinase	0.0073	0.0578	0.0578
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Leishmania major	cathepsin L-like protease	0.0073	0.0578	0.0521
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Onchocerca volvulus		0.0073	0.0578	0.3128
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.006	0.0228	0.0228
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0154	0.263	0.263
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0578	0.0832
Loa Loa (eye worm)	thymidylate synthase	0.0124	0.1848	0.1848
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0578	0.0578
Onchocerca volvulus		0.0073	0.0578	0.3128
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Leishmania major	cathepsin L-like protease	0.0073	0.0578	0.0521
Onchocerca volvulus		0.0124	0.1848	1
Onchocerca volvulus	Cathepsin L homolog	0.0073	0.0578	0.3128
Echinococcus granulosus	dihydrofolate reductase	0.0446	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Entamoeba histolytica	cysteine proteinase, putative	0.0073	0.0578	1
Leishmania major	cathepsin L-like protease	0.0073	0.0578	0.0521
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.006	0.0228	0.394
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0325	0.6948	1
Loa Loa (eye worm)	cathepsin B	0.006	0.0228	0.0228
Loa Loa (eye worm)	cysteine protease	0.0073	0.0578	0.0578
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0154	0.263	0.263
Onchocerca volvulus	Cathepsin F homolog	0.0073	0.0578	0.3128
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0578	0.0832
Echinococcus multilocularis	dihydrofolate reductase	0.0446	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0073	0.0578	0.0521
Brugia malayi	Dihydrofolate reductase	0.0446	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0154	0.263	0.3785
Chlamydia trachomatis	dihydrofolate reductase	0.0446	1	0.5
Loa Loa (eye worm)	dihydrofolate reductase	0.0446	1	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0446	1	1
Toxoplasma gondii	cathepsin CPL	0.0073	0.0578	0.0521
Schistosoma mansoni	dihydrofolate reductase	0.0446	1	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0446	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0578	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.0578	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0578	0.0521
Echinococcus multilocularis	cathepsin b	0.0154	0.263	0.2178
Onchocerca volvulus		0.0073	0.0578	0.3128
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.006	0.0228	0.0328
Entamoeba histolytica	cysteine protease, putative	0.0073	0.0578	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0325	0.6948	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0154	0.263	0.263
Echinococcus granulosus	cathepsin l1	0.0073	0.0578	0.0578

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.66 nM	In vitro effective concentration against human growth hormone secretagogues	ChEMBL.	15780609
EC50 (functional)	= 0.66 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 318938