TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 305.347 | Formula: C16H20FN3O2
H donors: 1 H acceptors: 2 LogP: 1.07 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C[C@H](CC(=O)N1C[C@H](C[C@H]1C#N)F)N
InChi: 1S/C16H20FN3O2/c1-22-15-4-2-11(3-5-15)6-13(19)8-16(21)20-10-12(17)7-14(20)9-18/h2-5,12-14H,6-8,10,19H2,1H3/t12-,13+,14-/m0/s1
InChiKey: QZMWIHMQGILUBZ-MJBXVCDLSA-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
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
Loa Loa (eye worm)	prolyl oligopeptidase	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
Schistosoma japonicum	ko:K01278 dipeptidyl-peptidase 4, putative	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
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 mansoni	subfamily S9B unassigned peptidase (S09 family)	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
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.3243	0.3243
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Onchocerca volvulus		0.021	0.3256	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0144	0.1357	0.1357
Trypanosoma cruzi	cysteine peptidase, putative	0.021	0.3256	0.3256
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1357	0.1357
Brugia malayi	Cathepsin L-like precursor	0.0144	0.1357	0.1357
Schistosoma mansoni	caspase-7 (C14 family)	0.0258	0.4675	0.4675
Leishmania major	cathepsin L-like protease	0.021	0.3256	1
Onchocerca volvulus		0.021	0.3256	1
Echinococcus granulosus	cathepsin l1	0.021	0.3256	0.3256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0114	0.047	0.047
Schistosoma mansoni	caspase-3 (C14 family)	0.0258	0.4675	0.4675
Brugia malayi	Cathepsin L-like precursor	0.021	0.3256	0.3256
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0114	0.047	0.047
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.017	0.2105	0.6465
Trypanosoma cruzi	cysteine proteinase, putative	0.0114	0.047	0.047
Echinococcus granulosus	cathepsin l cysteine peptidase	0.021	0.3256	0.3256
Onchocerca volvulus		0.021	0.3256	1
Leishmania major	cathepsin L-like protease	0.021	0.3256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Onchocerca volvulus	Cathepsin L homolog	0.021	0.3256	1
Onchocerca volvulus	Cathepsin F homolog	0.021	0.3256	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.021	0.3256	0.3256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0144	0.1357	0.1357
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0442	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0114	0.047	0.047
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0114	0.047	0.047
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0258	0.4675	0.4675
Plasmodium vivax	vivapain-2	0.021	0.3256	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0114	0.047	0.047
Leishmania major	cathepsin L-like protease	0.021	0.3256	1
Brugia malayi	cathepsin L-like precursor	0.0144	0.1357	0.1357
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.021	0.3256	0.3256
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.3243	0.3243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0114	0.047	0.1443
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0258	0.4675	0.4675
Brugia malayi	Cathepsin L-like precursor	0.021	0.3256	0.3256
Schistosoma mansoni	cathepsin F (C01 family)	0.021	0.3256	0.3256
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.3243	0.3243
Echinococcus granulosus	caspase 3	0.0161	0.1831	0.1831
Echinococcus multilocularis	cathepsin b	0.0442	1	1
Onchocerca volvulus		0.021	0.3256	1
Echinococcus multilocularis	cathepsin L	0.0114	0.047	0.047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.021	0.3256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0114	0.047	0.1443
Loa Loa (eye worm)	hypothetical protein	0.0442	1	1
Onchocerca volvulus		0.0144	0.1357	0.0167
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0442	1	1
Brugia malayi	Cathepsin L-like precursor	0.021	0.3256	0.3256
Echinococcus granulosus	cathepsin b	0.0442	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.021	0.3256	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1357	0.1357
Brugia malayi	Papain family cysteine protease containing protein	0.0114	0.047	0.047
Brugia malayi	Cell death protein 3 precursor	0.0143	0.1324	0.1324
Leishmania major	cathepsin L-like protease	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Loa Loa (eye worm)	ctsf protein	0.021	0.3256	0.3256
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.017	0.2105	0.6465
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0442	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.021	0.3256	0.3256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Entamoeba histolytica	cysteine proteinase, putative	0.021	0.3256	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.021	0.3256	0.3256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0114	0.047	0.1443
Brugia malayi	Cathepsin L-like precursor	0.021	0.3256	0.3256
Plasmodium vivax	vivapain-1	0.0114	0.047	0.1443
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Entamoeba histolytica	cysteine proteinase, putative	0.0144	0.1357	0.3182
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.3243	0.3243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0144	0.1357	0.4166
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Leishmania major	cathepsin L-like protease	0.021	0.3256	1
Trypanosoma cruzi	cysteine peptidase, putative	0.021	0.3256	0.3256
Echinococcus multilocularis	cysteine protease	0.021	0.3256	0.3256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Entamoeba histolytica	cysteine protease, putative	0.021	0.3256	1
Echinococcus granulosus	cysteine protease	0.0114	0.047	0.047
Toxoplasma gondii	cathepsin CPL	0.021	0.3256	1
Plasmodium vivax	vivapain-2	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Leishmania major	cysteine peptidase A (CPA)	0.021	0.3256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Onchocerca volvulus		0.021	0.3256	1
Brugia malayi	Cathepsin L-like precursor	0.0144	0.1357	0.1357
Loa Loa (eye worm)	cathepsin B	0.017	0.2105	0.2105
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.017	0.2105	0.2105
Onchocerca volvulus	Cathepsin L homolog	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Loa Loa (eye worm)	fibroinase	0.021	0.3256	0.3256
Giardia lamblia	Cathepsin B precursor	0.017	0.2105	0.5
Leishmania major	cathepsin L-like protease	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0144	0.1357	0.1357
Trypanosoma brucei	cysteine peptidase C (CPC)	0.017	0.2105	0.6465
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.3243	0.9928
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Trypanosoma cruzi	cruzipain precursor, putative	0.021	0.3256	0.3256
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.021	0.3256	0.3256
Leishmania major	cathepsin L-like protease	0.021	0.3256	1
Onchocerca volvulus		0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.021	0.3256	0.3256
Echinococcus granulosus	caspase	0.0258	0.4675	0.4675
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Brugia malayi	Papain family cysteine protease containing protein	0.021	0.3256	0.3256
Plasmodium vivax	unspecified product	0.0114	0.047	0.1443
Echinococcus granulosus	cathepsin L cysteine protease	0.0114	0.047	0.047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0114	0.047	0.1443
Giardia lamblia	Cathepsin B precursor	0.017	0.2105	0.5
Loa Loa (eye worm)	cysteine protease	0.021	0.3256	0.3256
Entamoeba histolytica	cysteine proteinase, putative	0.021	0.3256	1
Trypanosoma cruzi	cysteine peptidase, putative	0.021	0.3256	0.3256
Echinococcus multilocularis	cysteine protease	0.021	0.3256	0.3256
Plasmodium vivax	vivapain-3	0.0114	0.047	0.1443
Trypanosoma cruzi	cysteine protease, putative	0.0114	0.047	0.047
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1357	0.1357
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.021	0.3256	1
Echinococcus multilocularis	caspase 2	0.0143	0.1324	0.1324
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.021	0.3256	0.3256
Brugia malayi	Cathepsin L-like precursor	0.021	0.3256	0.3256
Giardia lamblia	Cathepsin B precursor	0.017	0.2105	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0144	0.1357	0.4166
Echinococcus multilocularis	cathepsin b	0.0442	1	1
Echinococcus granulosus	cathepsin l1	0.0144	0.1357	0.1357
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0442	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.021	0.3256	0.3256
Echinococcus granulosus	cathepsin b	0.0442	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0442	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.021	0.3256	1
Echinococcus granulosus	caspase 2	0.0143	0.1324	0.1324
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.017	0.2105	0.2105
Echinococcus multilocularis	caspase	0.0258	0.4675	0.4675
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0114	0.047	0.047
Loa Loa (eye worm)	hypothetical protein	0.021	0.3256	0.3256
Echinococcus granulosus	cathepsin L	0.0114	0.047	0.047
Brugia malayi	Papain family cysteine protease containing protein	0.0114	0.047	0.047
Onchocerca volvulus		0.021	0.3256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.021	0.3256	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0209	0.3243	0.3243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.021	0.3256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1
Toxoplasma gondii	cathepsin B	0.017	0.2105	0.6465
Schistosoma mansoni	caspase-7 (C14 family)	0.0143	0.1324	0.1324
Loa Loa (eye worm)	hypothetical protein	0.0143	0.1324	0.1324
Echinococcus multilocularis	cathepsin L cysteine protease	0.021	0.3256	0.3256
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0114	0.047	0.1443
Leishmania major	cathepsin L-like protease	0.021	0.3256	1
Echinococcus multilocularis	caspase 3	0.0161	0.1831	0.1831
Brugia malayi	Cathepsin L-like precursor	0.021	0.3256	0.3256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.021	0.3256	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay	ChEMBL.	25164763
IC50 (binding)		Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay	ChEMBL.	25164763
IC50 (binding)		Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay	ChEMBL.	25164763
IC50 (binding)		Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay	ChEMBL.	25164763
IC50 (binding)	= 0.77 uM	Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay	ChEMBL.	25164763

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: CHEMBL3330056

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 927564