TDR Targets

Basic information

Technical information

TDR Targets ID: 400385
Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2 -[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propa noyl]amino]-3-phenylpropanoyl]amino]-5-(diami nomethylideneamino)pentanoyl]amino]-3-(1H-ind ol-3-yl)propanoyl]amino]acetyl]amino]-6-amino hexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan -2-yl]pyrrolidine-2-carboxamide
MW: 1067.25 | Formula: C52H74N16O9
H donors: 13 H acceptors: 10 LogP: -0.38 Rotable bonds: 38
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)CCCN=C(N)N
InChi: 1S/C52H74N16O9/c1-30(2)44(45(54)71)67-50(76)42-19-12-22-68(42)51(77)38(17-9-10-20-53)63-43(70)28-60-46(72)40(24-33-26-59-36-16-8-7-15-35(33)36)66-47(73)37(18-11-21-58-52(55)56)64-48(74)39(23-32-13-5-4-6-14-32)65-49(75)41(62-31(3)69)25-34-27-57-29-61-34/h4-8,13-16,26-27,29-30,37-42,44,59H,9-12,17-25,28,53H2,1-3H3,(H2,54,71)(H,57,61)(H,60,72)(H,62,69)(H,63,70)(H,64,74)(H,65,75)(H,66,73)(H,67,76)(H4,55,56,58)/t37-,38-,39+,40-,41-,42-,44-/m0/s1
InChiKey: CZJLEWKLJVYQIZ-NTACYJAKSA-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

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-amino-hexanoyl]-N-[(1S)-1-carbamoyl-2-methyl-propyl]pyrrolidine-2-carboxamide
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-guanidino-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-6-amino-1-oxohexyl]-N-[(1S)-1-carbamoyl-2-methylpropyl]-2-pyrrolidinecarboxamide
(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-6-azanyl-hexanoyl]-N-[(2S)-1-azanyl-3-methyl-1-oxo-butan-2-yl]pyrrolidine-2-carboxamide
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-amino-hexanoyl]-N-[(1S)-1-carbamoyl-2-methyl-propyl]pyrrolidine-2-carboxamide
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(3H-imidazol-4-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-guanidino-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-6-amino-1-oxohexyl]-N-[(1S)-1-carbamoyl-2-methylpropyl]-2-pyrrolidinecarboxamide
(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(3H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-6-amino-hexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxo-butan-2-yl]pyrrolidine-2-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	melanocortin 5 receptor	Starlite/ChEMBL	References
Mus musculus	melanocortin 3 receptor	Starlite/ChEMBL	References
Mus musculus	melanocortin 4 receptor	Starlite/ChEMBL	References
Mus musculus	melanocortin 1 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
Brugia malayi	hypothetical protein	melanocortin 5 receptor	372 aa	314 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0263	1	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0085	0.0474	0.0474
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0085	0.0474	0.0474
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0085	0.0474	0.0474
Onchocerca volvulus		0.0094	0.0981	0.0981
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0263	1	1
Loa Loa (eye worm)	hypothetical protein	0.0263	1	1
Echinococcus granulosus	cyclin dependent kinase 5	0.0085	0.0474	0.0474
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Echinococcus granulosus	hypothetical protein	0.0263	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0263	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0263	1	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0085	0.0474	0.0474
Entamoeba histolytica	aldose reductase, putative	0.0263	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Leishmania major	prostaglandin f synthase, putative	0.0263	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0263	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0263	1	1
Echinococcus granulosus	cyclin dependent kinase 1	0.0085	0.0474	0.0474
Echinococcus multilocularis	cyclin dependent kinase	0.0085	0.0474	0.0474
Loa Loa (eye worm)	oxidoreductase	0.0263	1	1
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0088	0.065	0.065
Trichomonas vaginalis	aldo/keto reductase, putative	0.0263	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Leishmania major	aldo-keto reductase-like protein	0.0263	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0331	0.0331
Giardia lamblia	Aldose reductase	0.0263	1	1
Giardia lamblia	Kinase, CMGC GSK	0.0094	0.0981	0.0532
Trypanosoma brucei	cdc2-related kinase 3	0.0085	0.0474	0.0474
Echinococcus multilocularis	protein kinase shaggy	0.0094	0.0981	0.0981
Plasmodium vivax	protein kinase Crk2	0.0085	0.0474	0.4833
Onchocerca volvulus		0.0263	1	1
Trypanosoma brucei	cdc2-related kinase 1	0.0085	0.0474	0.0474
Mycobacterium leprae	Conserved hypothetical protein	0.0186	0.5922	0.5922
Loa Loa (eye worm)	oxidoreductase	0.0263	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0263	1	1
Entamoeba histolytica	protein kinase, putative	0.0094	0.0981	0.0981
Echinococcus multilocularis	aldo keto reductase	0.0263	1	1
Entamoeba histolytica	aldose reductase, putative	0.0263	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0094	0.0981	0.0981
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0088	0.065	0.065
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0085	0.0474	0.0474
Echinococcus multilocularis	aldo keto reductase	0.0263	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.065	0.065
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0094	0.0981	0.0981
Trichomonas vaginalis	CMGC family protein kinase	0.0085	0.0474	0.0474
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0094	0.0981	0.0981
Echinococcus multilocularis	aldo keto reductase	0.0263	1	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0508	0.0508
Onchocerca volvulus		0.0263	1	1
Brugia malayi	Protein kinase domain containing protein	0.0085	0.0474	0.0474
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0094	0.0981	0.0981
Onchocerca volvulus		0.0263	1	1
Brugia malayi	intracellular kinase	0.0094	0.0981	0.0981
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.0085	0.0474	0.0474
Loa Loa (eye worm)	oxidoreductase	0.0263	1	1
Giardia lamblia	Aldose reductase	0.0263	1	1
Schistosoma mansoni	aldo-keto reductase	0.0263	1	1
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0085	0.0474	0.0474
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Giardia lamblia	Kinase, CMGC GSK	0.0094	0.0981	0.0532
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0263	1	1
Entamoeba histolytica	aldose reductase, putative	0.0263	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0085	0.0474	0.0474
Echinococcus multilocularis	aldehyde reductase	0.0186	0.5922	0.5922
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0094	0.0981	0.0981
Echinococcus granulosus	cyclin dependent kinase	0.0085	0.0474	0.0474
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0088	0.065	0.065
Echinococcus multilocularis	cyclin dependent kinase 1	0.0085	0.0474	0.0474
Loa Loa (eye worm)	oxidoreductase	0.0263	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0263	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0263	1	1
Echinococcus multilocularis	dual specificity	0.0088	0.065	0.065
Entamoeba histolytica	protein kinase domain containing protein	0.0094	0.0981	0.0981
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0263	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0085	0.0474	0.0474
Trypanosoma cruzi	cdc2-related kinase 1	0.0085	0.0474	0.0474
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0263	1	1
Entamoeba histolytica	protein kinase, putative	0.0088	0.065	0.065
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Echinococcus granulosus	dual specificity	0.0088	0.065	0.065
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0085	0.0474	0.0474
Schistosoma mansoni	aldo-keto reductase	0.0263	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Echinococcus granulosus	protein kinase shaggy	0.0094	0.0981	0.0981
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Brugia malayi	Protein kinase domain containing protein	0.0088	0.065	0.065
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Entamoeba histolytica	hypothetical protein	0.0088	0.065	0.065
Loa Loa (eye worm)	oxidoreductase	0.0263	1	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0508	0.0508
Echinococcus granulosus	aldehyde reductase	0.0186	0.5922	0.5922
Mycobacterium ulcerans	oxidoreductase	0.0263	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0085	0.0474	0.0474
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0094	0.0981	1
Toxoplasma gondii	aldose reductase, putative	0.0263	1	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0094	0.0981	0.0981
Onchocerca volvulus		0.0263	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0263	1	1
Entamoeba histolytica	protein kinase, putative	0.0088	0.065	0.065
Echinococcus granulosus	aldo keto reductase	0.0263	1	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0085	0.0474	0.0474
Trypanosoma cruzi	cdc2-related kinase 1	0.0085	0.0474	0.0474
Onchocerca volvulus		0.0263	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0263	1	1
Entamoeba histolytica	protein kinase domain containing protein	0.0094	0.0981	0.0981
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0088	0.065	0.065
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0263	1	1
Entamoeba histolytica	protein kinase domain containing protein	0.0088	0.065	0.065
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0094	0.0981	0.0981
Echinococcus multilocularis	cyclin dependent kinase 1	0.0085	0.0474	0.0474
Schistosoma mansoni	serine/threonine protein kinase	0.0085	0.0474	0.0474
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0094	0.0981	0.0981
Trypanosoma cruzi	cdc2-related kinase 3	0.0085	0.0474	0.0474
Echinococcus granulosus	aldo keto reductase	0.0263	1	1
Plasmodium falciparum	glycogen synthase kinase 3	0.0094	0.0981	1
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0094	0.0981	0.0981
Schistosoma mansoni	pol-related	0.0263	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0263	1	1
Trypanosoma brucei	protein kinase, putative	0.0094	0.0981	0.0981
Echinococcus granulosus	aldo keto reductase	0.0263	1	1
Plasmodium falciparum	protein kinase 5	0.0085	0.0474	0.4833
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0094	0.0981	0.0981
Brugia malayi	cell division control protein 2 homolog	0.0085	0.0474	0.0474
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0085	0.0474	0.0474
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0263	1	1
Echinococcus multilocularis	aldo keto reductase	0.0263	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0263	1	1
Onchocerca volvulus		0.0263	1	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0085	0.0474	0.0474
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0088	0.065	0.065
Trichomonas vaginalis	aldo/keto reductase, putative	0.0263	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.17 nM	Functional activity at the mouse melanocortin 5 receptor	ChEMBL.	11405661
EC50 (functional)	= 0.17 nM	Functional activity at the mouse melanocortin 5 receptor	ChEMBL.	11405661
EC50 (functional)	= 0.45 nM	Functional activity at the mouse melanocortin 4 receptor	ChEMBL.	11405661
EC50 (functional)	= 0.45 nM	Functional activity at the mouse melanocortin 4 receptor	ChEMBL.	11405661
EC50 (functional)	= 0.49 nM	Functional activity at the mouse melanocortin 1 receptor	ChEMBL.	11405661
EC50 (functional)	= 0.49 nM	Functional activity at the mouse melanocortin 1 receptor	ChEMBL.	11405661
EC50 (functional)	= 6.82 nM	Functional activity at the mouse melanocortin 3 receptor	ChEMBL.	11405661
EC50 (functional)	= 6.82 nM	Functional activity at the mouse melanocortin 3 receptor	ChEMBL.	11405661

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: CHEMBL405335
PubChem: 10898423

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 400385