TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 357.45 | Formula: C19H27N5O2
H donors: 2 H acceptors: 4 LogP: 0.42 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: N#C[C@@H]1CCCN1C(=O)CNC(CC(=O)NCCc1ccccn1)(C)C
InChi: 1S/C19H27N5O2/c1-19(2,23-14-18(26)24-11-5-7-16(24)13-20)12-17(25)22-10-8-15-6-3-4-9-21-15/h3-4,6,9,16,23H,5,7-8,10-12,14H2,1-2H3,(H,22,25)/t16-/m0/s1
InChiKey: BTCJSOFYQQCEIJ-INIZCTEOSA-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
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	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
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus granulosus	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
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	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 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

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	0.1563	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0075	0.0271	0.0158
Trypanosoma cruzi	target of rapamycin kinase 3	0.0075	0.0271	0.0165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0075	0.0271	0.005
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0075	0.0271	0.0165
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0075	0.0271	0.0366
Giardia lamblia	GTOR	0.0075	0.0271	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0075	0.0271	0.0158
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0075	0.0271	0.0165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0075	0.0271	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0075	0.0271	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0075	0.0271	0.005
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.1563	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0075	0.0271	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0075	0.0271	0.1394
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0075	0.0271	0.005
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0075	0.0271	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Leishmania major	hypothetical protein, conserved	0.0393	0.334	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0075	0.0271	0.0158
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.007	0.0222	0.8185
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1083	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0075	0.0271	0.005
Brugia malayi	prolyl oligopeptidase family protein	0.007	0.0222	0.1067
Trypanosoma cruzi	hypothetical protein, conserved	0.0379	0.32	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0075	0.0271	0.0366
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.1563	0.1372
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.007	0.0222	0.8185
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0075	0.0271	0.1732
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0075	0.0271	0.5
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0075	0.0271	0.0158
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0075	0.0271	0.1394
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0075	0.0271	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0075	0.0271	0.0165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.1563	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0075	0.0271	0.1732
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0075	0.0271	0.0165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0075	0.0271	0.0158
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.007	0.0222	0.8185
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.1563	1
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.1563	0.1372
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0061	0.0393
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0075	0.0271	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.118 uM	In vitro inhibition of DPP-4	ChEMBL.	17194587
IC50 (binding)	= 0.118 uM	In vitro inhibition of DPP-4	ChEMBL.	17194587
IC50 (binding)	> 20 uM	In vitro inhibition of DPP-II	ChEMBL.	17194587
IC50 (binding)	> 20 uM	In vitro inhibition of DPP-8	ChEMBL.	17194587
IC50 (binding)	> 20 uM	In vitro inhibition of FAP, seprase	ChEMBL.	17194587
IC50 (binding)	> 20 uM	In vitro inhibition of DPP-II	ChEMBL.	17194587
IC50 (binding)	> 20 uM	In vitro inhibition of DPP-8	ChEMBL.	17194587
IC50 (binding)	> 20 uM	In vitro inhibition of FAP, seprase	ChEMBL.	17194587
Inhibition (functional)	0	Inhibition of glucose excursion in rats in oral glucose 1.5g/kg tolerance test at 10mg/kg oral dose compared to vehicle	ChEMBL.	17194587

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: CHEMBL218026

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 376307