TDR Targets

Basic information

Technical information

TDR Targets ID: 21106
Name: 2-amino-N-[(2R)-1-[[(1R)-1-(3-cyclohexylpropa noylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1 H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropa namide
MW: 584.752 | Formula: C34H44N6O3
H donors: 6 H acceptors: 3 LogP: 5.28 Rotable bonds: 15
Rule of 5 violations (Lipinski): 3
SMILES: O=C(N[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C(N)(C)C)CCC1CCCCC1
InChi: 1S/C34H44N6O3/c1-34(2,35)33(43)38-29(18-23-20-36-27-14-8-6-12-25(23)27)32(42)40-30(19-24-21-37-28-15-9-7-13-26(24)28)39-31(41)17-16-22-10-4-3-5-11-22/h6-9,12-15,20-22,29-30,36-37H,3-5,10-11,16-19,35H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/t29-,30-/m1/s1
InChiKey: GWNIXYMXVCGCAZ-LOYHVIPDSA-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

2-amino-N-[(1R)-2-[[(1R)-1-(3-cyclohexylpropanoylamino)-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide
2-amino-N-[(1R)-2-[[(1R)-1-[(3-cyclohexyl-1-oxopropyl)amino]-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxoethyl]-2-methylpropanamide
2-azanyl-N-[(2R)-1-[[(1R)-1-(3-cyclohexylpropanoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]-2-methyl-propanamide
2-amino-N-[(1R)-2-[[(1R)-1-(3-cyclohexylpropanoylamino)-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-methyl-propionamide
2-amino-N-[(2R)-1-[[(1R)-1-(3-cyclohexylpropanoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]-2-methyl-propanamide

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
Entamoeba histolytica	aldose reductase, putative	0.0558	1	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0033	0.0306	0.0299
Echinococcus multilocularis	aldo keto reductase	0.0558	1	1
Onchocerca volvulus		0.0558	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0558	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0007	0.0007
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0007	0.0007
Giardia lamblia	Aldose reductase	0.0558	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0162	0.2676	1
Loa Loa (eye worm)	oxidoreductase	0.0558	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0162	0.2676	0.2671
Echinococcus granulosus	serine/threonine protein kinase	0.0033	0.0306	0.0299
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0162	0.2676	0.2671
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Leishmania major	prostaglandin f synthase, putative	0.0558	1	1
Echinococcus multilocularis	nervana 2	0.0033	0.0299	0.0292
Toxoplasma gondii	aldo-keto reductase	0.0162	0.2676	0.2194
Entamoeba histolytica	protein kinase, putative	0.005	0.0617	0.061
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0033	0.0306	0.0299
Schistosoma mansoni	potassium channel beta	0.0162	0.2676	0.2671
Schistosoma mansoni	aldo-keto reductase	0.0558	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0396	0.7013	0.5922
Trypanosoma brucei	prostaglandin f synthase	0.0558	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Schistosoma mansoni	aldo-keto reductase	0.0558	1	1
Onchocerca volvulus		0.0558	1	1
Trichomonas vaginalis	AGC family protein kinase	0.005	0.0617	0.0617
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0162	0.2676	0.2671
Schistosoma mansoni	pol-related	0.0558	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0558	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0033	0.0299	0.0292
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Entamoeba histolytica	protein kinase 2, putative	0.0033	0.0306	0.0299
Trichomonas vaginalis	AGC family protein kinase	0.005	0.0617	0.0617
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Entamoeba histolytica	aldose reductase, putative	0.0558	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0558	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0162	0.2676	0.2676
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Echinococcus granulosus	Glutaredoxin protein 5	0.0033	0.0299	0.0292
Entamoeba histolytica	protein kinase, putative	0.005	0.0617	0.061
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0162	0.2676	0.2671
Trichomonas vaginalis	AGC family protein kinase	0.005	0.0617	0.0617
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0162	0.2676	1
Trichomonas vaginalis	AGC family protein kinase	0.005	0.0617	0.0617
Echinococcus granulosus	serine threonine protein kinase nrc	0.0033	0.0306	0.0299
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0558	1	1
Trichomonas vaginalis	AGC family protein kinase	0.005	0.0617	0.0617
Trypanosoma cruzi	aldo/keto reductase, putative	0.0162	0.2676	0.2445
Echinococcus granulosus	nervana 2	0.0033	0.0299	0.0292
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Echinococcus multilocularis	nervana 2	0.0033	0.0299	0.0292
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0162	0.2676	0.2676
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0162	0.2676	0.2194
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Entamoeba histolytica	aldose reductase, putative	0.0558	1	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.005	0.0617	0.061
Echinococcus granulosus	aldo keto reductase	0.0558	1	1
Echinococcus granulosus	aldo keto reductase	0.0558	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0558	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Mycobacterium ulcerans	oxidoreductase	0.0558	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0033	0.0306	0.0299
Toxoplasma gondii	aldose reductase, putative	0.0558	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0033	0.0306	0.0299
Onchocerca volvulus		0.0558	1	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0162	0.2676	0.2671
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0558	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0558	1	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.005	0.0617	0.061
Trichomonas vaginalis	AGC family protein kinase	0.005	0.0617	0.0617
Plasmodium falciparum	aldehyde reductase, putative	0.0162	0.2676	1
Loa Loa (eye worm)	oxidoreductase	0.0558	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0162	0.2676	0.2671
Echinococcus granulosus	nervana 2	0.0033	0.0299	0.0292
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0007	0.0007
Trichomonas vaginalis	aldo-keto reductase, putative	0.0162	0.2676	0.2676
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0558	1	1
Echinococcus granulosus	aldehyde reductase	0.0396	0.7013	0.7011
Echinococcus multilocularis	aldo keto reductase	0.0558	1	1
Brugia malayi	Protein kinase domain containing protein	0.005	0.0617	0.061
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0558	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Loa Loa (eye worm)	oxidoreductase	0.0558	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Onchocerca volvulus		0.0558	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0162	0.2676	0.2671
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.005	0.0617	0.061
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0017	0.0007	0.0007
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0558	1	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0033	0.0299	0.0292
Echinococcus multilocularis	aldehyde reductase	0.0396	0.7013	0.7011
Echinococcus multilocularis	aldo keto reductase	0.0558	1	1
Trichomonas vaginalis	AGC family protein kinase	0.005	0.0617	0.0617
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0558	1	1
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0162	0.2676	0.2194
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0033	0.0306	0.0299
Giardia lamblia	Aldose reductase	0.0558	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0558	1	1
Onchocerca volvulus		0.0558	1	1
Loa Loa (eye worm)	oxidoreductase	0.0558	1	1
Entamoeba histolytica	protein kinase, putative	0.005	0.0617	0.061
Trichomonas vaginalis	aldo-keto reductase, putative	0.0162	0.2676	0.2676
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0033	0.0306	0.0299
Onchocerca volvulus		0.0558	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0558	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0162	0.2676	0.2671
Trypanosoma cruzi	aldo/keto reductase, putative	0.0558	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0558	1	1
Loa Loa (eye worm)	oxidoreductase	0.0558	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0162	0.2676	0.2676
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0033	0.0306	0.0299
Trichomonas vaginalis	aldo-keto reductase, putative	0.0558	1	1
Echinococcus granulosus	aldo keto reductase	0.0558	1	1
Echinococcus multilocularis	aldo keto reductase	0.0558	1	1
Trypanosoma brucei	aldo/keto reductase, putative	0.0162	0.2676	0.2194
Leishmania major	aldo-keto reductase-like protein	0.0558	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0558	1	1
Echinococcus granulosus	hypothetical protein	0.0558	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0033	0.0299	0.0292
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0558	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0162	0.2676	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0558	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ratio (functional)	= 0.15	Ratio of GH release stimulated by 300 ug/kg of compound to that of GH release stimulated by 300 ug/kg of hexarelin in infant rat (sc injection)	ChEMBL.	12646029

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

PubChem: 11114572

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 21106