TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.306 | Formula: C14H18F3N3O3
H donors: 2 H acceptors: 4 LogP: -0.76 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.N#CC1C[C@H]2[C@@H](N1C(=O)C1CCCCN1)C2
InChi: 1S/C12H17N3O.C2HF3O2/c13-7-9-5-8-6-11(8)15(9)12(16)10-3-1-2-4-14-10;3-2(4,5)1(6)7/h8-11,14H,1-6H2;(H,6,7)/t8-,9?,10?,11+;/m1./s1
InChiKey: RAOQKFSXJCZVSG-FJNHGHDLSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Sus scrofa	Dipeptidyl peptidase IV	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	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
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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor	Dipeptidyl peptidase IV	766 aa	807 aa	25.4 %
Onchocerca volvulus		Dipeptidyl peptidase IV	766 aa	646 aa	26.9 %
Dictyostelium discoideum	hypothetical protein	Dipeptidyl peptidase IV	766 aa	672 aa	25.6 %
Leishmania braziliensis	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Dipeptidyl peptidase IV	766 aa	706 aa	24.6 %
Candida albicans	dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor	Dipeptidyl peptidase IV	766 aa	807 aa	25.4 %
Echinococcus granulosus	Dipeptidyl peptidase 9	Dipeptidyl peptidase IV	766 aa	661 aa	26.3 %
Onchocerca volvulus		Dipeptidyl peptidase IV	766 aa	799 aa	30.3 %
Echinococcus multilocularis	Dipeptidyl peptidase 9	Dipeptidyl peptidase IV	766 aa	614 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0016	0.3628
Echinococcus granulosus	geminin	0.017	0.0127	0.7956
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.1013
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0024	0.1519
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.1013
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0027	0.1659
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.016	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0016	0.3628
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0024	0.1519
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0068	0.4262
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.1013
Mycobacterium ulcerans	AcrR family transcriptional regulator	1.2038	1	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0016	0.0016
Onchocerca volvulus		0.0036	0.0016	0.1013
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0016	0.3628
Brugia malayi	hypothetical protein	0.0054	0.0031	0.193
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0037	0.0017	0.1036
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0016	0.757
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0016	0.3628
Schistosoma mansoni	hypothetical protein	0.0041	0.002	0.1258
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0016	0.1013
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0016	0.1011
Echinococcus granulosus	Dipeptidyl peptidase 9	0.007	0.0045	0.2791
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.016	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0024	0.0368
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0016	0.757
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0016	0.0016
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0021	0.1337
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0016	0.0016
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0016	0.757
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0016	0.1013
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0034	0.0014	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.1013
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0027	0.1659
Toxoplasma gondii	ABC1 family protein	0.0036	0.0016	0.3628
Schistosoma mansoni	hypothetical protein	0.017	0.0127	0.7956
Brugia malayi	metabotropic glutamate receptor type 2	0.002	0.0003	0.0159
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0024	0.1519
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0024	0.1519
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0016	0.0016
Echinococcus granulosus	Niemann Pick C1 protein	0.0141	0.0104	0.646
Entamoeba histolytica	hypothetical protein	0.0036	0.0016	0.2373
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0021	0.1337
Schistosoma mansoni	hypothetical protein	0.017	0.0127	0.7956
Mycobacterium tuberculosis	Transcriptional regulatory repressor protein (TetR-family) EthR	1.2038	1	1
Brugia malayi	prolyl oligopeptidase family protein	0.007	0.0045	0.2791
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.007	0.0045	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0024	0.1519
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0016	0.0016
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0813	0.0662	1
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0016	0.0016
Trichomonas vaginalis	esterase, putative	0.0036	0.0016	0.757
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.007	0.0045	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0016	0.0016
Echinococcus multilocularis	protein patched	0.0042	0.0021	0.0324
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.007	0.0045	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0016	0.0016
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0016	0.0016
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0016	0.1013
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.016	0.2419
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.007	0.0045	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0027	0.1659
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0024	0.1519
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0021	0.1337
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0021	1
Onchocerca volvulus		0.0036	0.0016	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.1013
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0016	0.0016
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0016	0.0016
Entamoeba histolytica	hypothetical protein	0.0036	0.0016	0.2373
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0021	0.0324
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0016	0.757
Schistosoma mansoni	metabotropic glutamate receptor	0.002	0.0003	0.0159
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.007	0.0045	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0016	0.1013
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0016	0.757
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.0068	0.1031
Schistosoma mansoni	metabotropic glutamate receptor	0.0034	0.0014	0.0893
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0026	0.0399
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.0178	0.0178
Mycobacterium ulcerans	TetR family transcriptional regulator	1.2038	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0024	0.0368
Mycobacterium ulcerans	transcriptional regulator	1.2038	1	1
Brugia malayi	beta-lactamase	0.0036	0.0016	0.1013
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0016	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0014	0.0862
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0034	0.0014	0.0893
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0016	0.1011
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.016	1
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.007	0.0045	0.2791
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0014	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0029	0.1832
Loa Loa (eye worm)	hypothetical protein	0.005	0.0028	0.1716
Loa Loa (eye worm)	prolyl oligopeptidase	0.0209	0.016	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0016	0.0016
Schistosoma mansoni	hypothetical protein	0.0041	0.002	0.1258
Entamoeba histolytica	hypothetical protein	0.0036	0.0016	0.2373
Entamoeba histolytica	hypothetical protein	0.0036	0.0016	0.2373
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.0068	0.4262
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0016	1
Echinococcus granulosus	expressed conserved protein	0.0093	0.0063	0.3951
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0017	0	0.5
Brugia malayi	CHE-14 protein	0.0042	0.0021	0.1337
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0016	0.1013
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0016	0.0016
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.01	0.007	0.4341
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0021	0.1337
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0016	0.0245
Plasmodium falciparum	peptidase, putative	0.0017	0	0.5
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.0068	1
Schistosoma mansoni	patched 1	0.0042	0.0021	0.1337
Loa Loa (eye worm)	glutamate receptor	0.004	0.002	0.1232
Echinococcus granulosus	metabotropic glutamate receptor 5	0.005	0.0028	0.1716
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.007	0.0045	0.0675
Schistosoma mansoni	hypothetical protein	0.0041	0.002	0.1258
Echinococcus multilocularis	expressed conserved protein	0.0093	0.0063	0.0956
Brugia malayi	Metabotropic glutamate receptor precursor.	0.004	0.002	0.1232
Brugia malayi	beta-lactamase family protein	0.0036	0.0016	0.1013
Echinococcus multilocularis	geminin	0.017	0.0127	0.1925
Brugia malayi	beta-lactamase family protein	0.0036	0.0016	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0031	0.193
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.0068	0.4262
Schistosoma mansoni	hypothetical protein	0.0036	0.0016	0.1011
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0016	0.0016
Schistosoma mansoni	hypothetical protein	0.0033	0.0014	0.0862
Schistosoma mansoni	hypothetical protein	0.0041	0.002	0.1258
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.1013
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.005	0.0028	0.0415
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0016	0.0016
Brugia malayi	hypothetical protein	0.0036	0.0016	0.1011
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0027	0.1659
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.007	0.0045	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0024	0.1519
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0016	0.0245
Onchocerca volvulus		0.0036	0.0016	0.1013
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0046	0.0024	0.1519
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.016	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0141	0.0104	0.1563

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 10000 nM	In vitro inhibition of porcine Dipeptidylpeptidase IV.	ChEMBL.	15115400
Ki (binding)	= 10000 nM	In vitro inhibition of porcine Dipeptidylpeptidase IV.	ChEMBL.	15115400

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

No external resources registered for this compound

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 144414