TDR Targets

Basic information

Technical information

TDR Targets ID: 376024
Name: (2S,5R)-1-[(2S)-2-amino-4-methylpentanoyl]-5- ethynylpyrrolidine-2-carbonitrile
MW: 233.309 | Formula: C13H19N3O
H donors: 1 H acceptors: 2 LogP: 0.99 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C#C[C@H]1CC[C@H](N1C(=O)[C@H](CC(C)C)N)C#N
InChi: 1S/C13H19N3O/c1-4-10-5-6-11(8-14)16(10)13(17)12(15)7-9(2)3/h1,9-12H,5-7,15H2,2-3H3/t10-,11-,12-/m0/s1
InChiKey: XXTBOOXAFXMJIZ-SRVKXCTJSA-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,5R)-1-[(2S)-2-amino-4-methyl-pentanoyl]-5-ethynyl-pyrrolidine-2-carbonitrile
(2S,5R)-1-[(2S)-2-amino-4-methyl-1-oxopentyl]-5-ethynyl-2-pyrrolidinecarbonitrile
(2S,5R)-1-[(2S)-2-azanyl-4-methyl-pentanoyl]-5-ethynyl-pyrrolidine-2-carbonitrile

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	dipeptidyl-peptidase 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	prolyl oligopeptidase	Get druggable targets OG5_128614	All targets in OG5_128614
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Brugia malayi	prolyl oligopeptidase family protein	Get druggable targets OG5_128614	All targets in OG5_128614
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	Get druggable targets OG5_128614	All targets in OG5_128614
Schistosoma japonicum	ko:K01278 dipeptidyl-peptidase 4, putative	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614

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
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.3856	0.505
Brugia malayi	Protein kinase c protein 2	0.0225	0.4346	0.5692
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1636	0.1636
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0149	1
Echinococcus multilocularis	serine threonine protein kinase	0.023	0.4513	0.591
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0149	1
Echinococcus multilocularis	protein kinase c iota type	0.0259	0.5396	0.7066
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1762	0.1762
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0222	0.4244	0.4244
Schistosoma mansoni	atypical protein kinase C	0.0266	0.5615	0.7353
Echinococcus multilocularis	protein kinase c epsilon type	0.0331	0.7636	1
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0149	1
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0183	0.3039	0.3039
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0222	0.4244	0.5557
Echinococcus granulosus	serine:threonine protein kinase N2	0.0163	0.2424	0.3175
Loa Loa (eye worm)	hypothetical protein	0.0322	0.7351	0.7351
Loa Loa (eye worm)	prolyl oligopeptidase	0.0209	0.3856	0.3856
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0168	0.2573	1
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0149	1
Brugia malayi	protein kinase C II.	0.0331	0.7636	1
Entamoeba histolytica	protein kinase, putative	0.009	0.0149	0.0578
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0308	0.6922	0.9065
Echinococcus granulosus	protein kinase c epsilon type	0.0331	0.7636	1
Echinococcus granulosus	protein kinase C gamma type	0.023	0.4513	0.591
Echinococcus granulosus	Protein kinase C brain isozyme	0.0308	0.6922	0.9065
Onchocerca volvulus		0.0219	0.417	0.431
Brugia malayi	C1-like domain containing protein	0.0222	0.4244	0.5557
Schistosoma mansoni	serine/threonine protein kinase	0.0331	0.7636	1
Onchocerca volvulus		0.0224	0.4319	0.4576
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.3856	0.3748
Echinococcus granulosus	RNA directed DNA polymerase	0.0138	0.1636	0.2143
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0138	0.1636	0.2143
Loa Loa (eye worm)	hypothetical protein	0.0322	0.7351	0.7351
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0148	0.1937	0.1937
Brugia malayi	Protein kinase domain containing protein	0.009	0.0149	0.0195
Echinococcus granulosus	protein kinase c iota type	0.0259	0.5396	0.7066
Echinococcus multilocularis	RNA directed DNA polymerase	0.0138	0.1636	0.2143
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0144	0.1835	0.1835
Onchocerca volvulus		0.0322	0.7351	1
Schistosoma mansoni	protein kinase C mu	0.0222	0.4244	0.5557
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0149	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1762	0.1762
Schistosoma mansoni	serine/threonine protein kinase	0.0308	0.6922	0.9065
Loa Loa (eye worm)	hypothetical protein	0.0219	0.417	0.417
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.3856	0.505
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.3856	0.505
Entamoeba histolytica	protein kinase, putative	0.009	0.0149	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0224	0.4319	0.4319
Brugia malayi	protein kinase C3,putative	0.0176	0.282	0.3693
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0149	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.4045	0.4045
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0331	0.7636	0.7636
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0149	1
Toxoplasma gondii	AGC kinase	0.0085	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0399	0.976	0.976
Trypanosoma brucei	rac serine-threonine kinase, putative	0.009	0.0149	0.5
Loa Loa (eye worm)	hypothetical protein	0.0322	0.7351	0.7351
Loa Loa (eye worm)	AGC/AKT protein kinase	0.009	0.0149	0.0149
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.3856	0.505
Schistosoma mansoni	serine/threonine protein kinase	0.0308	0.6922	0.9065
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0246	0.5	0.6548
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0149	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8 nM	Inhibition of human DPP4 expressed in Caco2 cells	ChEMBL.	17034148
Ki (binding)	= 8 nM	Inhibition of human DPP4 expressed in Caco2 cells	ChEMBL.	17034148

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: 10014222

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 376024