TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 487.402 | Formula: C20H19F6N7O
H donors: 1 H acceptors: 4 LogP: 1.25 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1Cn1cccn1)nc(n2)C(F)(F)F
InChi: 1S/C20H19F6N7O/c21-13-9-15(23)14(22)7-11(13)6-12(27)8-17(34)32-4-5-33-18(29-19(30-33)20(24,25)26)16(32)10-31-3-1-2-28-31/h1-3,7,9,12,16H,4-6,8,10,27H2/t12-,16?/m1/s1
InChiKey: ASFYIXILCUZSMU-ZGTOLYCTSA-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 7	Starlite/ChEMBL	References
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
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
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	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
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_139351	All targets in OG5_139351
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	Get druggable targets OG5_139351	All targets in OG5_139351
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
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_139351	All targets in OG5_139351
Schistosoma japonicum	ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative	Get druggable targets OG5_139351	All targets in OG5_139351

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	serine carboxypeptidase S28, putative	dipeptidyl-peptidase 7	492 aa	471 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.005	0.024	0.0332
Schistosoma mansoni	hypothetical protein	0.017	0.262	0.262
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0049	0.0231	0.0212
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.027	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0355	0.6296	0.8712
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0071	0.0662	0.0662
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0071	0.0662	0.0797
Schistosoma mansoni	nuclear hormone receptor	0.0071	0.0662	0.0662
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0404	0.7259	0.8747
Loa Loa (eye worm)	steroid hormone receptor	0.0071	0.0662	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0354	0.6264	0.8668
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0662	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0662	0.0915
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0071	0.0662	0.1056
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0071	0.0662	0.0662
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0071	0.0662	0.1056
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0071	0.0662	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0662	0.0915
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0071	0.0662	0.1056
Schistosoma mansoni	RAR-like nuclear receptor	0.0071	0.0662	0.0662
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0071	0.0662	0.0662
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0049	0.0222	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0071	0.0662	0.0603
Echinococcus granulosus	ecdysone induced protein 78C	0.0071	0.0662	0.0797
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0071	0.0662	0.1056
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0126	0.1756	0.2116
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.027	0.1115
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.024	0.024
Mycobacterium ulcerans	putative regulatory protein	0.0138	0.2	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0071	0.0662	0.1056
Brugia malayi	prolyl oligopeptidase family protein	0.007	0.0652	0.1041
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0071	0.0662	0.1056
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0071	0.0662	0.0797
Brugia malayi	nuclear receptor NHR-88	0.0071	0.0662	0.1056
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.027	0.1115
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0071	0.0662	0.0797
Brugia malayi	Steroid receptor seven-up type 2	0.0071	0.0662	0.1056
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0049	0.0231	0.0212
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.027	0.0373
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.3403	0.4101
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0071	0.0662	0.1056
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0071	0.0662	0.1056
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.005	0.0254	0.0351
Brugia malayi	hypothetical protein	0.0049	0.0222	0.0354
Onchocerca volvulus	Protein ultraspiracle homolog	0.0071	0.0662	0.0603
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0071	0.0662	0.0797
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.027	0.027
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0233	0.388	0.4675
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0071	0.0662	0.0797
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.0456	0.8298	0.8298
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0071	0.0662	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0222	0.0307
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0071	0.0662	0.0797
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0071	0.0662	0.1056
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0071	0.0662	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0402	0.7227	1
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.3403	0.4527
Onchocerca volvulus	Bile acid receptor homolog	0.0071	0.0662	0.0603
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0071	0.0662	0.0797
Echinococcus multilocularis	transfer RNA-Lys	0.0138	0.2	0.241
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0354	0.6264	1
Onchocerca volvulus		0.0071	0.0662	0.0603
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0071	0.0662	0.1056
Leishmania major	protein kinase, putative	0.0053	0.0308	0.2007
Brugia malayi	ecdysteroid receptor	0.0071	0.0662	0.1056
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0197	0.3158	0.3806
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.027	0.0325
Schistosoma mansoni	retinoic acid receptor RXR	0.0271	0.4621	0.4621
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0071	0.0662	0.0797
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0071	0.0662	0.0915
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.007	0.0652	1
Schistosoma mansoni	thyroid hormone receptor	0.0197	0.3158	0.3158
Brugia malayi	PAS domain containing protein	0.0187	0.2963	0.473
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.027	0.1115
Brugia malayi	MAP kinase sur-1	0.0051	0.027	0.043
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.027	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0662	0.0915
Brugia malayi	steroid hormone receptor	0.0071	0.0662	0.1056
Echinococcus multilocularis	ecdysone induced protein 78C	0.0071	0.0662	0.0797
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.007	0.0652	0.0652
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0049	0.0231	0.0212
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.007	0.0652	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.007	0.0652	1
Onchocerca volvulus		0.014	0.2032	0.2565
Brugia malayi	Nuclear hormone receptor-like 1	0.0071	0.0662	0.1056
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0662	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0181	0.2839	0.3929
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0071	0.0662	0.0797
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.007	0.0652	1
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.027	0.0325
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0456	0.8298	1
Echinococcus granulosus	single minded 2	0.0138	0.2	0.241
Loa Loa (eye worm)	prolyl oligopeptidase	0.0209	0.3403	0.4709
Brugia malayi	hypothetical protein	0.0054	0.0324	0.0517
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.027	0.5
Schistosoma mansoni	coup transcription factor	0.0071	0.0662	0.0662
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0071	0.0662	0.0915
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.007	0.0652	1
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.005	0.0254	0.0306
Schistosoma mansoni	hypothetical protein	0.0126	0.1756	0.1756
Echinococcus multilocularis	geminin	0.017	0.262	0.3157
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.027	1
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.007	0.0652	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0324	0.0448
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.3403	0.4101
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0049	0.0231	0.0212
Echinococcus granulosus	geminin	0.017	0.262	0.3157
Echinococcus granulosus	Dipeptidyl peptidase 9	0.007	0.0652	0.0786
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0071	0.0662	0.1056
Brugia malayi	nuclear hormone receptor	0.0071	0.0662	0.1056
Leishmania major	protein kinase, putative	0.0049	0.0231	0.0212
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0271	0.4621	0.5568
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0071	0.0662	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0662	0.0915
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.005	0.0254	0.0306
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0071	0.0662	0.0662
Onchocerca volvulus		0.0402	0.7227	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0071	0.0662	0.0915
Schistosoma mansoni	single-minded	0.0187	0.2963	0.2963
Schistosoma mansoni	thyroid hormone receptor	0.0197	0.3158	0.3158
Echinococcus multilocularis	tumor protein p63	0.0338	0.596	0.7183
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0181	0.2839	0.372
Echinococcus granulosus	FTZ F1 alpha	0.0071	0.0662	0.0797
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0071	0.0662	0.0662
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0071	0.0662	0.0915
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0071	0.0662	0.0662
Brugia malayi	photoreceptor-specific nuclear receptor	0.0071	0.0662	0.1056
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.027	1
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0456	0.8298	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0071	0.0662	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0662	0.0915
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0126	0.1756	0.2116
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.3403	0.5432
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0071	0.0662	0.0662
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0071	0.0662	0.1056
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0071	0.0662	0.0797
Echinococcus multilocularis	FTZ F1 alpha	0.0071	0.0662	0.0797
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.027	0.1115
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.027	0.0325
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.027	1
Mycobacterium leprae	Possible regulatory protein	0.0049	0.0222	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.027	1
Brugia malayi	N-terminal motif family protein	0.0181	0.2839	0.4533
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.007	0.0652	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0662	0.0915
Echinococcus granulosus	tumor protein p63	0.0338	0.596	0.7183
Schistosoma mansoni	hypothetical protein	0.017	0.262	0.262
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.027	0.1115
Echinococcus granulosus	aryl hydrocarbon receptor	0.0404	0.7259	0.8747
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.3403	0.3403
Brugia malayi	bHLH-PAS transcription factor	0.0138	0.2	0.3193
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0071	0.0662	0.1056

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 0.151 uM.hr.Kg/mg	Normalized AUC in rat	ChEMBL.	17827003
CL (ADMET)	= 142 ml/min.kg	Plasma clearance in rat	ChEMBL.	17827003
F (ADMET)	= 62 %	Oral bioavailability in rat	ChEMBL.	17827003
IC50 (binding)	= 4 nM	Inhibition of DPP4	ChEMBL.	17827003
IC50 (binding)	= 4 nM	Inhibition of DPP4	ChEMBL.	17827003
IC50 (binding)	= 9600 nM	Inhibition of QPP	ChEMBL.	17827003
IC50 (binding)	= 9600 nM	Inhibition of QPP	ChEMBL.	17827003
IC50 (binding)	> 100000 nM	Inhibition of DPP8	ChEMBL.	17827003
IC50 (binding)	> 100000 nM	Inhibition of DPP9	ChEMBL.	17827003
IC50 (binding)	> 100000 nM	Inhibition of DPP8	ChEMBL.	17827003
IC50 (binding)	> 100000 nM	Inhibition of DPP9	ChEMBL.	17827003
t1/2 (ADMET)	= 2.3 hr	Half life in rat	ChEMBL.	17827003

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: CHEMBL250351

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 500394