TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.416 | Formula: C20H22F3N5O2
H donors: 1 H acceptors: 4 LogP: 1.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C1CCN(CC1)C(=O)c1ccc(nc1)C(F)(F)F)N)C2
InChi: 1S/C20H22F3N5O2/c21-20(22,23)16-2-1-12(10-26-16)18(29)27-5-3-11(4-6-27)17(25)19(30)28-14(9-24)7-13-8-15(13)28/h1-2,10-11,13-15,17H,3-8,25H2/t13-,14+,15+,17+/m1/s1
InChiKey: BEIBFMIXBXIWQQ-AESZEHBQSA-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	dipeptidyl aminopeptidase B	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
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
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
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

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
Loa Loa (eye worm)	prolyl oligopeptidase	0.0209	0.3425	0.3425
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0166	0.2561	0.4093
Entamoeba histolytica	protein kinase domain containing protein	0.0097	0.1205	0.1343
Echinococcus multilocularis	cyclin dependent kinase 9	0.0114	0.1536	0.1096
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0208	0.3401	1
Entamoeba histolytica	clathrin heavy chain, putative	0.0313	0.5474	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0352	0.0352
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0208	0.3401	0.6616
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0092	0.1113	0.1155
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.01	0.1274	0.6395
Leishmania major	clathrin heavy chain, putative	0.0282	0.4862	1
Trypanosoma brucei	clathrin heavy chain, putative	0.0282	0.4862	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0208	0.3401	0.4007
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0208	0.3401	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0208	0.3401	0.5795
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.007	0.0665	0.0282
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0202	0.3279	0.5549
Giardia lamblia	Clathrin heavy chain	0.013	0.185	1
Brugia malayi	hypothetical protein	0.0054	0.0352	0.0415
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.3425	0.4342
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0063	0.0543	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0135	0.1952	0.1952
Toxoplasma gondii	clathrin heavy chain, putative	0.013	0.185	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0391	0.7021	0.8124
Entamoeba histolytica	hypothetical protein	0.0166	0.2561	0.4093
Plasmodium falciparum	clathrin heavy chain, putative	0.0247	0.4167	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.007	0.0665	0.0784
Echinococcus granulosus	cyclin dependent kinase 9	0.0114	0.1536	0.1096
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.007	0.0665	0.0427
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.007	0.0665	0.0247
Brugia malayi	Probable clathrin heavy chain	0.0465	0.8486	1
Schistosoma mansoni	serine/threonine protein kinase	0.0164	0.2535	0.2943
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.3425	0.3516
Schistosoma mansoni	clathrin heavy chain	0.013	0.185	0.1864
Schistosoma mansoni	clathrin heavy chain	0.013	0.185	0.1864
Echinococcus granulosus	cyclin dependent kinase 9	0.0097	0.1205	0.0673
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0738	0.0738
Loa Loa (eye worm)	phosphatidylinositol 3	0.0349	0.6182	0.6182
Echinococcus granulosus	clathrin heavy chain	0.0465	0.8486	1
Brugia malayi	prolyl oligopeptidase family protein	0.007	0.068	0.0801
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0208	0.3401	0.6616
Loa Loa (eye worm)	clathrin	0.0465	0.8486	0.8486
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.0097	0.1205	0.1205
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0135	0.1952	0.163
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.007	0.0665	0.0282
Trypanosoma cruzi	clathrin heavy chain, putative	0.0282	0.4862	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0208	0.3401	1
Schistosoma mansoni	kinase	0.0097	0.1205	0.085
Echinococcus granulosus	cyclin dependent kinase 7	0.0164	0.2535	0.2377
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.007	0.0665	0.0247
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.3425	0.3516
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.007	0.0665	0.0427
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.007	0.068	0.0317
Echinococcus multilocularis	clathrin heavy chain	0.0465	0.8486	1
Echinococcus multilocularis	cyclin dependent kinase 9	0.0097	0.1205	0.0673
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.007	0.068	0.0317
Trichomonas vaginalis	clathrin heavy chain, putative	0.0074	0.0744	0.0702
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0135	0.1952	0.163
Schistosoma mansoni	serine/threonine protein kinase	0.0164	0.2535	0.2943
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.007	0.0665	0.0427
Plasmodium vivax	clathrin heavy chain, putative	0.0313	0.5474	0.5
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.007	0.068	0.0317
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.3425	0.4036
Brugia malayi	cyclin-dependent kinase 9	0.0097	0.1205	0.1421
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0183	0.2911	0.343
Trypanosoma brucei	clathrin heavy chain	0.0282	0.4862	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0063	0.0543	0.0543
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0391	0.7021	1
Schistosoma mansoni	serine/threonine protein kinase	0.0097	0.1205	0.085
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0391	0.7021	0.8124
Entamoeba histolytica	clathrin heavy chain, putative	0.025	0.4221	0.7459
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0181	0.2866	0.3377
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0135	0.1952	0.2301
Loa Loa (eye worm)	CMGC/CDK/CDK7 protein kinase	0.0164	0.2535	0.2535
Echinococcus multilocularis	cyclin dependent kinase 7	0.0164	0.2535	0.2377
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0143	0.2113	0.5495
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.3425	0.5
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.007	0.068	0.0317
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0143	0.2113	0.5495
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.007	0.068	0.0024

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 30 nM	Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate	ChEMBL.	23416006

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: CHEMBL2334696

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1732468