TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 306.36 | Formula: C15H22N4O3
H donors: 1 H acceptors: 3 LogP: -1.11 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#C[C@@H]1CCCN1C(=O)[C@H]1NC[C@H](C1)C(=O)N1CCOCC1
InChi: 1S/C15H22N4O3/c16-9-12-2-1-3-19(12)15(21)13-8-11(10-17-13)14(20)18-4-6-22-7-5-18/h11-13,17H,1-8,10H2/t11-,12-,13-/m0/s1
InChiKey: OKOUXIORXUYCOI-AVGNSLFASA-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	dipeptidyl-peptidase 4	Starlite/ChEMBL	References
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	Curated by TDR Targets	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01278 dipeptidyl-peptidase 4, putative	Get druggable targets OG5_128614	All targets in OG5_128614
Plasmodium knowlesi	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Loa Loa (eye worm)	prolyl oligopeptidase	Get druggable targets OG5_128614	All targets in OG5_128614
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	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
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Candida albicans	dipeptidyl aminopeptidase B	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
Chlamydia trachomatis	oxoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium berghei	apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Echinococcus multilocularis	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
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0121	0.0925	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.2082	0.5247
Brugia malayi	prolyl oligopeptidase family protein	0.007	0.0269	0.1067
Toxoplasma gondii	hypothetical protein	0.0117	0.0876	1
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.007	0.0269	0.5
Echinococcus granulosus	Dipeptidyl peptidase 9	0.007	0.0269	0.0198
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0198	0.0949
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.435	1
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.007	0.0269	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0121	0.0925	0.0441
Schistosoma mansoni	hypothetical protein	0.0171	0.1576	0.7571
Brugia malayi	RNA binding protein	0.0065	0.0198	0.0717
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0198	0.0949
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0198	0.0717
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.007	0.0269	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0198	0.0949
Giardia lamblia	Rab geranylgeranyltransferase	0.0158	0.141	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.435	1
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0158	0.141	0.6691
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0158	0.141	1
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0158	0.141	0.6774
Loa Loa (eye worm)	prolyl oligopeptidase	0.0209	0.2082	1
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0198	0.0949
Loa Loa (eye worm)	hypothetical protein	0.0158	0.141	0.6774
Echinococcus multilocularis	tumor protein p63	0.034	0.3788	0.3663
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.0158	0.141	0.3377
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0198	0.0949
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.435	0.5
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.2082	0.1922
Mycobacterium tuberculosis	Probable oxidoreductase	0.0121	0.0925	0.0441
Echinococcus granulosus	geminin	0.0171	0.1576	0.3839
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.435	0.5
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.0158	0.141	0.6774
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0198	0.0949
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0158	0.141	1
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.007	0.0269	0.5
Schistosoma mansoni	hypothetical protein	0.0171	0.1576	0.7571
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.0158	0.141	1
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.2082	1
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.007	0.0269	0.0072
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.007	0.0269	0.5
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.435	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0052	0.0251
Brugia malayi	TAR-binding protein	0.0065	0.0198	0.0717
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.2082	1
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0158	0.141	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.435	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0198	0.0949
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0121	0.0925	0.0441
Echinococcus multilocularis	geminin	0.0171	0.1576	0.1406
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.435	0.5
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.435	0.5
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.007	0.0269	0.1291
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.2082	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0198	0.0949
Echinococcus granulosus	tumor protein p63	0.034	0.3788	1
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.0158	0.141	0.1237

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.3 nM	Inhibition of human DPP4	ChEMBL.	17293118
IC50 (binding)	= 4.3 nM	Inhibition of human DPP4	ChEMBL.	17293118
Inhibition (binding)	= 44 %	Ex vivo inhibition of DPP4 in Sprague-Dawley rats plasma at 1 mg/kg, po after 10 hrs	ChEMBL.	17293118
Inhibition (binding)	= 44 %	Ex vivo inhibition of DPP4 in Sprague-Dawley rats plasma at 1 mg/kg, po after 10 hrs	ChEMBL.	17293118
Inhibition (binding)	= 73 %	Ex vivo inhibition of DPP4 in Sprague-Dawley rat plasma at 1 mg/kg, po after 6 hrs	ChEMBL.	17293118
Inhibition (binding)	= 73 %	Ex vivo inhibition of DPP4 in Sprague-Dawley rat plasma at 1 mg/kg, po after 6 hrs	ChEMBL.	17293118

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: CHEMBL415647

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 438022