TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 603.58 | Formula: C31H30F5N3O4
H donors: 1 H acceptors: 4 LogP: 1.98 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.O=C(N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)CCC(=O)N1Cc2c(C1)cccc2
InChi: 1S/C29H29F2N3O2.C2HF3O2/c30-25-9-5-21(6-10-25)29(22-7-11-26(31)12-8-22)33-17-15-32(16-18-33)27(35)13-14-28(36)34-19-23-3-1-2-4-24(23)20-34;3-2(4,5)1(6)7/h1-12,29H,13-20H2;(H,6,7)
InChiKey: PKTXCIVNBGTWMH-UHFFFAOYSA-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 8	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania donovani	serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	Get druggable targets OG5_129743	All targets in OG5_129743
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma brucei gambiense	dipeptidyl-peptidase 8-like serine protease	Get druggable targets OG5_129743	All targets in OG5_129743
Echinococcus granulosus	Dipeptidyl peptidase 9	Get druggable targets OG5_129743	All targets in OG5_129743
Schistosoma japonicum	ko:K08656 dipeptidyl-peptidase 9, putative	Get druggable targets OG5_129743	All targets in OG5_129743
Leishmania infantum	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Leishmania braziliensis	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Leishmania mexicana	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	Get druggable targets OG5_129743	All targets in OG5_129743
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	Get druggable targets OG5_129743	All targets in OG5_129743
Brugia malayi	prolyl oligopeptidase family protein	Get druggable targets OG5_129743	All targets in OG5_129743
Echinococcus multilocularis	Dipeptidyl peptidase 9	Get druggable targets OG5_129743	All targets in OG5_129743
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129743	All targets in OG5_129743

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
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0138	0.5283	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.01	0.3701	1
Plasmodium falciparum	glutathione reductase	0.004	0.1105	1
Echinococcus multilocularis	prolyl endopeptidase	0.0017	0.0122	0.023
Echinococcus granulosus	thioredoxin glutathione reductase	0.004	0.1127	0.2134
Schistosoma mansoni	hypothetical protein	0.0036	0.0937	0.1774
Brugia malayi	Pre-SET motif family protein	0.0218	0.8715	1
Brugia malayi	MH2 domain containing protein	0.0135	0.5192	0.5958
Trypanosoma cruzi	prolyl endopeptidase	0.0017	0.0122	0.023
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0748	0.1416
Loa Loa (eye worm)	thioredoxin reductase	0.004	0.1105	0.1147
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0122	0.0003
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0017	0.0122	0.023
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.5192	0.5902
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.009	0.327	0.8837
Mycobacterium tuberculosis	Probable reductase	0.009	0.327	0.8837
Plasmodium vivax	thioredoxin reductase, putative	0.004	0.1105	1
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0017	0.0122	0.023
Leishmania major	trypanothione reductase	0.004	0.1105	0.2091
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0138	0.5283	1
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0017	0.0122	0.023
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0017	0.0122	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0017	0.0122	0.023
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.009	0.327	0.8837
Brugia malayi	prolyl oligopeptidase family protein	0.0138	0.5283	0.6062
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0017	0.0122	0.023
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0748	0.1416
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0937	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1708	0.1848
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0748	0.1416
Echinococcus multilocularis	thioredoxin glutathione reductase	0.004	0.1127	0.2134
Mycobacterium tuberculosis	Probable peptidase	0.0017	0.0122	0.0329
Toxoplasma gondii	thioredoxin reductase	0.004	0.1105	0.4573
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0748	0.1416
Plasmodium falciparum	peptidase, putative	0.0017	0.0122	0.1102
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0122	0.0003
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0017	0.0122	0.0122
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0017	0.0122	1
Loa Loa (eye worm)	hypothetical protein	0.0186	0.7341	0.8401
Plasmodium vivax	glutathione reductase, putative	0.004	0.1105	1
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0138	0.5283	1
Brugia malayi	Thioredoxin reductase	0.004	0.1105	0.1268
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.007	0.2416	0.2322
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0017	0.0122	0.5
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0138	0.5283	1
Trypanosoma brucei	prolyl endopeptidase	0.0017	0.0122	0.023
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0017	0.0122	0.023
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0017	0.0122	0.023
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0017	0.0122	0.023
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0017	0.0122	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0119	0.0225
Plasmodium vivax	SET domain protein, putative	0.0031	0.0748	0.6773
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0017	0.0122	0.0504
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.007	0.2416	0.4572
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0119	0.0225
Leishmania major	oligopeptidase b	0.0017	0.0122	0.023
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1642	0.1772
Entamoeba histolytica	hypothetical protein, conserved	0.0017	0.0122	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.004	0.1105	0.2091
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.004	0.1105	0.2985
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0017	0.0122	0.023
Schistosoma mansoni	hypothetical protein	0.0017	0.0119	0.0225
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0138	0.5283	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.009	0.327	0.8798
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0017	0.0122	0.0329
Brugia malayi	prolyl oligopeptidase family protein	0.0017	0.0122	0.014
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.009	0.327	0.8837
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.009	0.327	0.8837
Plasmodium falciparum	thioredoxin reductase	0.004	0.1105	1
Brugia malayi	glutathione reductase	0.004	0.1105	0.1268
Loa Loa (eye worm)	prolyl oligopeptidase	0.0017	0.0122	0.0003
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0699	0.1323
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0138	0.5283	1
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0138	0.5283	1
Plasmodium vivax	hypothetical protein, conserved	0.0017	0.0122	0.1102
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0017	0.0122	0.023
Trichomonas vaginalis	conserved hypothetical protein	0.0017	0.0122	0.0122
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.007	0.2416	1
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0017	0.0122	0.023
Schistosoma mansoni	hypothetical protein	0.0017	0.0119	0.0225
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0138	0.5283	1
Brugia malayi	prolyl oligopeptidase family protein	0.007	0.2416	0.2772
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1642	0.1884
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0017	0.0122	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0181	0.7124	0.7124
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.007	0.2416	0.4572
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.01	0.3701	1
Echinococcus granulosus	GPCR family 2	0.0017	0.0119	0.0225
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0017	0.0122	0.5
Trypanosoma cruzi	oligopeptidase b	0.0017	0.0122	0.023
Loa Loa (eye worm)	hypothetical protein	0.0084	0.299	0.3339
Trypanosoma cruzi	oligopeptidase b	0.0017	0.0122	0.023
Brugia malayi	Pre-SET motif family protein	0.0031	0.0748	0.0859
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0119	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0937	0.0952
Echinococcus granulosus	prolyl endopeptidase	0.0017	0.0122	0.023
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.5192	0.5902
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1642	0.1772
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0119	0.0225
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0186	0.7341	0.8423
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0748	0.0732
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0748	0.1416
Trypanosoma brucei	trypanothione reductase	0.004	0.1105	0.2091
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0017	0.0122	0.023
Schistosoma mansoni	hypothetical protein	0.0017	0.0119	0.0225
Mycobacterium tuberculosis	Probable dehydrogenase	0.009	0.327	0.8837
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0017	0.0122	0.023
Trypanosoma brucei	oligopeptidase b	0.0017	0.0122	0.023
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0748	0.3098
Loa Loa (eye worm)	prolyl oligopeptidase	0.007	0.2416	0.2672
Toxoplasma gondii	prolyl endopeptidase	0.0017	0.0122	0.0504
Toxoplasma gondii	hypothetical protein	0.0017	0.0122	0.0504
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0119	0.0137
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0748	0.1416
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0748	0.1416
Onchocerca volvulus		0.0031	0.0748	0.0634
Brugia malayi	prolyl oligopeptidase family protein	0.0017	0.0122	0.014
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.01	0.3701	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1642	0.1884
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.007	0.2416	0.4572
Echinococcus granulosus	acylamino acid releasing enzyme	0.0017	0.0122	0.023
Brugia malayi	prolyl oligopeptidase family protein	0.0017	0.0122	0.014
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0017	0.0122	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0119	0.0137
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0017	0.0122	0.0122
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0119	0.0225
Schistosoma mansoni	hypothetical protein	0.0017	0.0119	0.0225
Loa Loa (eye worm)	glutathione reductase	0.004	0.1105	0.1147
Brugia malayi	hypothetical protein	0.0054	0.1708	0.196
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.01	0.3701	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0017	0.0122	0.023
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.8715	1
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0017	0.0122	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique	ChEMBL.	21711053
IC50 (binding)	> 100 uM	Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique	ChEMBL.	21711053
IC50 (binding)	> 100 uM	Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique	ChEMBL.	21711053

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: CHEMBL1814738

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 1079231