TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.396 | Formula: C22H19F6N3O2
H donors: 2 H acceptors: 3 LogP: 2.49 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.N[C@H]1CN(CC[C@@H]1c1cc(F)c(cc1F)F)c1nccc2c1cccc2
InChi: 1S/C20H18F3N3.C2HF3O2/c21-16-10-18(23)17(22)9-15(16)14-6-8-26(11-19(14)24)20-13-4-2-1-3-12(13)5-7-25-20;3-2(4,5)1(6)7/h1-5,7,9-10,14,19H,6,8,11,24H2;(H,6,7)/t14-,19+;/m1./s1
InChiKey: QDYKKTLCVVYDPC-MQZJHDQISA-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
Echinococcus granulosus	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
Schistosoma japonicum	ko:K01278 dipeptidyl-peptidase 4, putative	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
Echinococcus multilocularis	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
Candida albicans	dipeptidyl aminopeptidase B	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
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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.1628	0.3264	0.3264
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0368	0.0057	0.0057
Schistosoma mansoni	acetyl-CoA carboxylase	0.4273	1	1
Echinococcus granulosus	Glycosyl transferase family 35	0.0787	0.1124	0.1124
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.1628	0.3264	0.3264
Schistosoma mansoni	glycogen phosphorylase	0.0787	0.1124	0.1124
Leishmania major	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0579	0.0595	0.0595
Brugia malayi	carbohydrate phosphorylase	0.0787	0.1124	0.1169
Entamoeba histolytica	glycogen phosphorylase, putative	0.0787	0.1124	1
Echinococcus granulosus	glycogen phosphorylase	0.0787	0.1124	0.1124
Trypanosoma brucei	acetyl-CoA carboxylase	0.4273	1	1
Toxoplasma gondii	pyruvate carboxylase	0.1628	0.3264	0.3226
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.1628	0.3264	0.5575
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.035	0.0011	0.0011
Chlamydia trachomatis	biotin carboxylase	0.1478	0.2883	1
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0787	0.1124	0.5
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 5 AccD5	0.0579	0.0595	0.1676
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.4273	1	1
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0579	0.0595	0.1016
Trypanosoma cruzi	acetyl-CoA carboxylase, putative	0.0579	0.0595	0.1016
Mycobacterium ulcerans	acetyl/propionyl CoA carboxylase subunit beta	0.0579	0.0595	0.1676
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0787	0.1124	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.035	0.0011	0.0011
Leishmania major	carboxylase, putative	0.1628	0.3264	0.3264
Brugia malayi	Carboxyl transferase domain containing protein	0.4123	0.9619	1
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.1628	0.3264	0.3264
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.3092	0.6994	1
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.1628	0.3264	1
Wolbachia endosymbiont of Brugia malayi	Acetyl-CoA carboxylase, carboxyltransferase component	0.0579	0.0595	0.1676
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.1628	0.3264	0.3264
Trypanosoma brucei	glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative	0.0368	0.0057	0.0057
Echinococcus multilocularis	glycogen phosphorylase	0.0787	0.1124	0.1124
Trypanosoma cruzi	glutamine dependent carbamoyl-phosphate synthase, putative	0.0368	0.0057	0.0097
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.4123	0.9619	1
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.1628	0.3264	0.3264
Toxoplasma gondii	acyl-CoA carboxyltransferase beta chain, putative	0.0579	0.0595	0.0541
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.1628	0.3264	1
Echinococcus multilocularis	propionyl coenzyme A carboxylase beta chain	0.0579	0.0595	0.0595
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.1628	0.3264	1
Trypanosoma brucei	unspecified product	0.107	0.1845	0.1845
Mycobacterium ulcerans	pyruvate carboxylase	0.1628	0.3264	1
Leishmania major	carbamoyl-phosphate synthase, putative	0.0368	0.0057	0.0057
Chlamydia trachomatis	glycogen phosphorylase	0.0787	0.1124	0.2313
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.3092	0.6994	1
Schistosoma mansoni	glycogen phosphorylase	0.0787	0.1124	0.1124
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.1628	0.3264	1
Echinococcus granulosus	glycogen phosphorylase	0.0787	0.1124	0.1124
Trypanosoma cruzi	glutamine-dependent carbamoyl-phosphate synthetase, putative	0.0368	0.0057	0.0097
Echinococcus multilocularis	glycogen phosphorylase	0.0787	0.1124	0.1124
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.1628	0.3264	1
Trypanosoma cruzi	acetyl-CoA carboxylase	0.2645	0.5856	1
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.1628	0.3264	0.5575
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.4273	1	1
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.1628	0.3264	1
Echinococcus granulosus	propionyl coenzyme A carboxylase beta chain	0.0579	0.0595	0.0595
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0787	0.1124	0.1124
Mycobacterium ulcerans	acetyl-/propionyl-CoA carboxylase subunit beta	0.0579	0.0595	0.1676
Schistosoma mansoni	propionyl-CoA carboxylase beta chain mitochondrial precursor	0.0579	0.0595	0.0595
Giardia lamblia	Glycogen phosphorylase	0.0787	0.1124	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0787	0.1124	1
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.1628	0.3264	0.3264
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.1628	0.3264	1
Loa Loa (eye worm)	glycogen phosphorylase	0.0787	0.1124	0.1158
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0368	0.0057	0.0057
Schistosoma mansoni	pyruvate carboxylase	0.1628	0.3264	0.3264
Schistosoma mansoni	aspartate carbamoyltransferase	0.0368	0.0057	0.0057
Leishmania major	propionyl-coa carboxylase beta chain, putative	0.0579	0.0595	0.0595
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4	0.0579	0.0595	0.1676
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.035	0.0011	0.0011
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0579	0.0595	0.1016
Trypanosoma brucei	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0579	0.0595	0.0595
Leishmania major	acetyl-CoA carboxylase, putative	0.4273	1	1
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4_2	0.0579	0.0595	0.1676
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.4273	1	1
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.1628	0.3264	0.3264
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0787	0.1124	0.5
Brugia malayi	prolyl oligopeptidase family protein	0.035	0.0011	0.0012
Mycobacterium ulcerans	acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3	0.0579	0.0595	0.1676

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.7 uM	Inhibition of DPP4	ChEMBL.	17562364
IC50 (binding)	= 3.7 uM	Inhibition of DPP4	ChEMBL.	17562364
IC50 (binding)	= 32 uM	Inhibition of QPP	ChEMBL.	17562364
IC50 (binding)	= 32 uM	Inhibition of QPP	ChEMBL.	17562364
IC50 (binding)	> 100 uM	Inhibition of DPP8	ChEMBL.	17562364
IC50 (binding)	> 100 uM	Inhibition of DPP9	ChEMBL.	17562364
IC50 (binding)	> 100 uM	Inhibition of DPP8	ChEMBL.	17562364
IC50 (binding)	> 100 uM	Inhibition of DPP9	ChEMBL.	17562364

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: CHEMBL231091

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 430393