TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 317.383 | Formula: C17H23N3O3
H donors: 2 H acceptors: 3 LogP: 0.82 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(cc1)C
InChi: 1S/C17H23N3O3/c1-12-6-8-13(9-7-12)17(23)19-10-2-5-15(21)20-11-3-4-14(20)16(18)22/h6-9,14H,2-5,10-11H2,1H3,(H2,18,22)(H,19,23)/t14-/m0/s1
InChiKey: BHWQDOLTDNXVFM-AWEZNQCLSA-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
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
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	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
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
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

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	cathepsin B-like peptidase (C01 family)	0.0116	0.0983	0.0566
Brugia malayi	cathepsin B-like cysteine proteinase	0.0116	0.0983	0.125
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0116	0.0992	0.0348
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0224	0.3902	0.4964
Onchocerca volvulus		0.0224	0.3902	0.4579
Onchocerca volvulus	Cathepsin F homolog	0.0224	0.3902	0.4579
Brugia malayi	Cathepsin L-like precursor	0.015	0.1918	0.2439
Entamoeba histolytica	cysteine proteinase, putative	0.015	0.1918	0.3182
Brugia malayi	Cathepsin L-like cysteine proteinase	0.015	0.1918	0.2439
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Brugia malayi	Cathepsin L-like precursor	0.0224	0.3902	0.4964
Loa Loa (eye worm)	cysteine protease	0.0224	0.3902	0.4964
Echinococcus multilocularis	integrin beta 2	0.0272	0.5217	0.8147
Echinococcus granulosus	cathepsin l1	0.0224	0.3902	0.5793
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.015	0.1918	0.3182
Echinococcus granulosus	cathepsin b	0.0116	0.0983	0.0566
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Loa Loa (eye worm)	integrin beta-2	0.037	0.7862	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0116	0.0983	0.0338
Echinococcus granulosus	cysteine protease	0.0116	0.0992	0.0581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Schistosoma mansoni	cathepsin F (C01 family)	0.015	0.1918	0.2239
Loa Loa (eye worm)	hypothetical protein	0.015	0.1918	0.2439
Echinococcus granulosus	cathepsin L	0.0116	0.0992	0.0581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0224	0.3902	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0116	0.0992	0.0581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.015	0.1918	0.3182
Trypanosoma cruzi	cysteine proteinase, putative	0.0116	0.0992	0.0348
Brugia malayi	Integrin beta pat-3 precursor	0.037	0.7862	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Leishmania major	cathepsin L-like protease	0.0224	0.3902	0.3467
Loa Loa (eye worm)	hypothetical protein	0.015	0.1918	0.2439
Trypanosoma cruzi	cysteine peptidase, putative	0.0224	0.3902	0.3467
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0224	0.3902	0.5793
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Brugia malayi	Papain family cysteine protease containing protein	0.0116	0.0992	0.1261
Loa Loa (eye worm)	hypothetical protein	0.0224	0.3902	0.4964
Toxoplasma gondii	cathepsin CPL	0.0224	0.3902	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0449	1	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.031	0.6252	1
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.031	0.6252	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Echinococcus granulosus	integrin beta 2	0.0272	0.5217	0.8147
Loa Loa (eye worm)	ctsf protein	0.0224	0.3902	0.4964
Schistosoma mansoni	integrin beta subunit	0.0215	0.3667	0.5371
Onchocerca volvulus		0.0224	0.3902	0.4579
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0224	0.3902	0.5793
Leishmania major	cathepsin L-like protease	0.0224	0.3902	0.3467
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0116	0.0983	0.0566
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Loa Loa (eye worm)	fibroinase	0.0224	0.3902	0.4964
Entamoeba histolytica	cysteine proteinase, putative	0.0224	0.3902	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Brugia malayi	Cathepsin L-like precursor	0.0224	0.3902	0.4964
Onchocerca volvulus	Cathepsin L homolog	0.0224	0.3902	0.4579
Brugia malayi	Cathepsin L-like precursor	0.0224	0.3902	0.4964
Onchocerca volvulus		0.0224	0.3902	0.4579
Echinococcus multilocularis	cathepsin b	0.0116	0.0983	0.0566
Brugia malayi	Papain family cysteine protease containing protein	0.0116	0.0992	0.1261
Echinococcus granulosus	cathepsin L cysteine protease	0.0116	0.0992	0.0581
Brugia malayi	prolyl oligopeptidase family protein	0.0104	0.0667	0.0848
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0116	0.0983	0.0566
Trypanosoma cruzi	major cysteine proteinase, putative	0.0268	0.5104	0.4755
Loa Loa (eye worm)	hypothetical protein	0.015	0.1918	0.2439
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0116	0.0992	0.0348
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0375	0.8015	0.7873
Leishmania major	cathepsin L-like protease	0.0449	1	1
Brugia malayi	Cathepsin L-like precursor	0.0224	0.3902	0.4964
Echinococcus granulosus	cathepsin b	0.0116	0.0983	0.0566
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0116	0.0992	0.0348
Trypanosoma cruzi	cysteine peptidase, putative	0.0449	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0224	0.3902	0.3467
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Brugia malayi	Cathepsin L-like precursor	0.0224	0.3902	0.4964
Leishmania major	cathepsin L-like protease	0.0449	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0224	0.3902	0.5793
Brugia malayi	Papain family cysteine protease containing protein	0.0224	0.3902	0.4964
Plasmodium vivax	vivapain-2	0.0224	0.3902	1
Echinococcus multilocularis	cysteine protease	0.0224	0.3902	0.5793
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0224	0.3902	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0224	0.3902	0.5793
Brugia malayi	Cathepsin L-like precursor	0.0224	0.3902	0.4964
Onchocerca volvulus		0.0224	0.3902	0.4579
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Onchocerca volvulus		0.0224	0.3902	0.4579
Entamoeba histolytica	cysteine protease, putative	0.0224	0.3902	1
Echinococcus multilocularis	cathepsin L	0.0116	0.0992	0.0581
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0116	0.0983	0.0566
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0224	0.3902	1
Leishmania major	cathepsin L-like protease	0.0224	0.3902	0.3467
Echinococcus granulosus	cathepsin l1	0.015	0.1918	0.2239
Plasmodium vivax	vivapain-2	0.0224	0.3902	1
Onchocerca volvulus		0.0224	0.3902	0.4579
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0116	0.0992	0.0348
Schistosoma mansoni	cathepsin F (C01 family)	0.0224	0.3902	0.5793
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0224	0.3902	0.5793
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0116	0.0992	0.0581
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0116	0.0992	0.0581
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0224	0.3902	1
Leishmania major	cathepsin L-like protease	0.0224	0.3902	0.3467
Echinococcus multilocularis	cathepsin b	0.0116	0.0983	0.0566
Echinococcus multilocularis	cysteine protease	0.0224	0.3902	0.5793
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0224	0.3902	1
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0983	0.125
Schistosoma mansoni	cathepsin F (C01 family)	0.0224	0.3902	0.5793
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Onchocerca volvulus		0.0224	0.3902	0.4579
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0224	0.3902	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0224	0.3902	0.5793
Trypanosoma cruzi	cysteine peptidase, putative	0.0449	1	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.031	0.6252	0.7953
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0224	0.3902	0.4964
Onchocerca volvulus	Cathepsin L homolog	0.0224	0.3902	0.4579
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0449	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Brugia malayi	Cathepsin L-like precursor	0.015	0.1918	0.2439
Leishmania major	cathepsin L-like protease	0.0224	0.3902	0.3467
Trypanosoma cruzi	cysteine protease, putative	0.0116	0.0992	0.0348
Brugia malayi	prolyl oligopeptidase family protein	0.031	0.6252	0.7953
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0116	0.0992	0.0348
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0449	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0224	0.3902	1
Brugia malayi	cathepsin L-like precursor	0.015	0.1918	0.2439
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0224	0.3902	1
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.031	0.6252	1
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.031	0.6252	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 694 nM	Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay	ChEMBL.	22503246

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: CHEMBL2086601

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 1673033