TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 564.585 | Formula: C32H26F2N6O2
H donors: 2 H acceptors: 4 LogP: 5.31 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1cncn(c1=O)Cc1ccc(c(c1)F)F)NCC#Cc1ccc2c(c1)c(NCC(c1ccccc1)C)ncn2
InChi: 1S/C32H26F2N6O2/c1-21(24-7-3-2-4-8-24)16-37-30-25-14-22(10-12-29(25)38-19-39-30)6-5-13-36-31(41)26-17-35-20-40(32(26)42)18-23-9-11-27(33)28(34)15-23/h2-4,7-12,14-15,17,19-21H,13,16,18H2,1H3,(H,36,41)(H,37,38,39)
InChiKey: AOVJVWRBWHRECO-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	3-phosphoinositide dependent protein kinase 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_128785	All targets in OG5_128785
Loa Loa (eye worm)	AGC/PDK1 protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
Schistosoma japonicum	ko:K06276 3-phosphoinositide dependent protein kinase-1, putative	Get druggable targets OG5_128785	All targets in OG5_128785
Loa Loa (eye worm)	AGC/PDK1 protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
Brugia malayi	phosphoinositide-dependent protein kinase I	Get druggable targets OG5_128785	All targets in OG5_128785
Candida albicans	similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade	Get druggable targets OG5_128785	All targets in OG5_128785
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	Get druggable targets OG5_128785	All targets in OG5_128785
Candida albicans	similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade	Get druggable targets OG5_128785	All targets in OG5_128785
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	Get druggable targets OG5_128785	All targets in OG5_128785
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_128785	All targets in OG5_128785
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_128785	All targets in OG5_128785

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	oligopeptidase b	0.0011	0.0302	0.1253
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0006	0.006	0.0495
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0011	0.0302	0.1253
Giardia lamblia	DINP protein human, muc B family	0.0006	0.006	0.0495
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0011	0.0302	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0011	0.0302	0.0267
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0011	0.0302	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0012	0.0325	0.163
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0012	0.0325	0.0136
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0118	0.5208	0.5191
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0048	0.1995	1
Schistosoma mansoni	brat protein	0.0006	0.0047	0.0011
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0011	0.0302	0.0267
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0011	0.0302	0.0267
Brugia malayi	prolyl oligopeptidase family protein	0.0048	0.1995	0.1966
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0302	0.0267
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0011	0.0302	0.1043
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0048	0.1995	1
Trypanosoma brucei	flagellum-adhesion glycoprotein, putative	0.0006	0.0047	0.0236
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0143	0.6367	0.6354
Echinococcus granulosus	prolyl endopeptidase	0.0011	0.0302	0.0267
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0011	0.0302	0.1253
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0048	0.1995	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0012	0.0325	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0222	1	1
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0048	0.1995	0.1966
Schistosoma mansoni	dopamine-beta-monooxygenase	0.0118	0.5208	0.5191
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.2492	0.2465
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0193	0.0157
Trypanosoma brucei	flagellum-adhesion glycoprotein, putative	0.0006	0.0047	0.0236
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0012	0.0325	0.0136
Brugia malayi	B-box type zinc-finger protein ncl-1	0.0006	0.0047	0.0011
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.006	0.2534	0.2508
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163
Toxoplasma gondii	hypothetical protein	0.0011	0.0302	0.1359
Schistosoma mansoni	hypothetical protein	0.0006	0.0047	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0047	0.0011
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0011	0.0302	0.0267
Echinococcus granulosus	brain tumor protein	0.0006	0.0047	0.0011
Echinococcus multilocularis	brain tumor protein	0.0006	0.0047	0.0011
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0011	0.0302	0.1043
Echinococcus granulosus	acylamino acid releasing enzyme	0.0011	0.0302	0.0267
Trypanosoma brucei	DNA polymerase IV, putative	0.001	0.0237	0.1191
Schistosoma mansoni	peptidylglycine monooxygenase	0.0006	0.0047	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0118	0.5208	0.5191
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0012	0.0325	0.0136
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0048	0.1995	1
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0011	0.0302	0.1084
Echinococcus multilocularis	prolyl endopeptidase	0.0011	0.0302	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0302	0.0267
Echinococcus multilocularis	tripartite motif containing protein 3	0.0006	0.0047	0.0011
Plasmodium falciparum	peptidase, putative	0.0011	0.0302	1
Mycobacterium tuberculosis	Probable peptidase	0.0011	0.0302	1
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0011	0.0302	0.0267
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0048	0.1995	1
Schistosoma mansoni	hypothetical protein	0.0006	0.0047	0.0011
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.2492	1
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0222	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0011	0.0302	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0011	0.0302	0.1359
Trypanosoma brucei	DNA polymerase IV, putative	0.0012	0.0325	0.163
Brugia malayi	prolyl oligopeptidase family protein	0.0143	0.6367	0.6354
Toxoplasma gondii	prolyl endopeptidase	0.0011	0.0302	0.1359
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0047	0.0011
Brugia malayi	prolyl oligopeptidase family protein	0.0011	0.0302	0.0267
Mycobacterium ulcerans	DNA polymerase IV	0.0012	0.0325	1
Loa Loa (eye worm)	NCL-1 protein	0.0006	0.0047	0.0011
Schistosoma mansoni	peptidylglycine monooxygenase	0.0118	0.5208	0.5191
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0011	0.0302	0.5
Brugia malayi	prolyl oligopeptidase family protein	0.0011	0.0302	0.0267
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0143	0.6367	0.6354
Entamoeba histolytica	protein kinase, putative	0.0059	0.2492	1
Mycobacterium ulcerans	DNA polymerase IV	0.0012	0.0325	1
Brugia malayi	prolyl oligopeptidase family protein	0.0011	0.0302	0.0267
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0048	0.1995	0.1966
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0011	0.0302	0.1514
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0302	0.0267
Trichomonas vaginalis	DNA polymerase eta, putative	0.0012	0.0325	0.1178
Schistosoma mansoni	hypothetical protein	0.0006	0.0047	0.0011
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0011	0.0302	0.1043
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0011	0.0302	0.1514
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0047	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1473	0.1442
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0059	0.2492	0.2465
Trypanosoma brucei	DNA polymerase kappa, putative	0.0009	0.0193	0.0965
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0011	0.0302	0.1043
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.2492	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0006	0.006	0.0299
Loa Loa (eye worm)	prolyl oligopeptidase	0.0011	0.0302	0.0267
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0059	0.2492	0.2465
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0011	0.0302	0.1043
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0058	0.2453	0.2426
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0011	0.0302	0.1084
Echinococcus granulosus	tripartite motif containing protein 3	0.0006	0.0047	0.0011
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0302	0.1084
Brugia malayi	Protein kinase domain containing protein	0.0059	0.2492	0.2465
Trypanosoma brucei	prolyl endopeptidase	0.0011	0.0302	0.1514
Entamoeba histolytica	hypothetical protein, conserved	0.0011	0.0302	0.1043
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.2492	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0011	0.0302	0.1514
Brugia malayi	B-box type zinc-finger protein ncl-1	0.0006	0.0047	0.0011
Echinococcus multilocularis	dna polymerase kappa	0.0012	0.0325	0.029
Brugia malayi	polk-prov protein	0.0009	0.0193	0.0157
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0059	0.2492	0.2465
Trypanosoma brucei	DNA polymerase kappa, putative	0.0009	0.0193	0.0965
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0059	0.2492	0.2465
Brugia malayi	Hypothetical RING finger protein F54G8.4 in chromosome III	0.0006	0.0047	0.0011
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0011	0.0302	0.0421
Trypanosoma brucei	oligopeptidase b	0.0011	0.0302	0.1514
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0012	0.0325	0.1178
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0143	0.6367	0.6354
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0048	0.1995	0.1966
Brugia malayi	B-box zinc finger family protein	0.0006	0.0047	0.0011
Brugia malayi	hypothetical protein	0.0037	0.1473	0.1442
Loa Loa (eye worm)	RING finger protein nhl-1	0.0006	0.0047	0.0011
Loa Loa (eye worm)	B-box zinc finger family protein	0.0006	0.0047	0.0011
Schistosoma mansoni	hypothetical protein	0.0006	0.0047	0.0011
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0143	0.6367	1
Chlamydia trachomatis	DNA topoisomerase I	0.0006	0.0036	0.5
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0011	0.0302	1
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0222	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0222	1	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0143	0.6367	0.6354
Echinococcus granulosus	dna polymerase kappa	0.0012	0.0325	0.029
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0059	0.2492	0.2465
Loa Loa (eye worm)	B-box zinc finger family protein	0.0006	0.0047	0.0011
Trypanosoma brucei	unspecified product	0.001	0.0237	0.1191
Chlamydia trachomatis	SWIB complex protein	0.0006	0.0036	0.5
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0048	0.1995	1
Echinococcus multilocularis	brain tumor protein	0.0006	0.0047	0.0011
Brugia malayi	B-box zinc finger family protein	0.0006	0.0047	0.0011
Trypanosoma brucei	DNA polymerase kappa, putative	0.0012	0.0325	0.163

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 445 nM	BindingDB_Patents: Kinase Assay. The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.	ChEMBL.	No reference

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: CHEMBL3640452

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1949943