TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.464 | Formula: C23H25N3O2
H donors: 1 H acceptors: 2 LogP: 5.36 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OCCC(C)C)ncc1c2c2cccc(c2nc1N)C
InChi: 1S/C23H25N3O2/c1-13(2)8-9-28-20-11-18-16(10-19(20)27-4)21-15-7-5-6-14(3)22(15)26-23(24)17(21)12-25-18/h5-7,10-13H,8-9H2,1-4H3,(H2,24,26)
InChiKey: GSAMDAHVTRVRLH-UHFFFAOYSA-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
Homo sapiens	3-phosphoinositide dependent protein kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	serine/threonine 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
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
Entamoeba histolytica	protein kinase, putative	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
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
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 japonicum	ko:K06276 3-phosphoinositide dependent protein kinase-1, putative	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
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
Loa Loa (eye worm)	AGC/PDK1 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
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.1461	1	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0015	0.0015
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0015	0.0044
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0026	0.014	0.014
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0015	0.0044
Brugia malayi	hypothetical protein	0.0037	0.0209	0.0209
Loa Loa (eye worm)	flap endonuclease-1	0.0026	0.014	0.014
Schistosoma mansoni	hypothetical protein	0.0037	0.0209	0.0621
Giardia lamblia	Flap structure-specific endonuclease	0.0026	0.014	0.0415
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.0363	0.1076
Echinococcus granulosus	synaptic glycoprotein sc2	0.0496	0.3368	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0059	0.0363	0.0363
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0026	0.014	0.014
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0496	0.3368	0.3368
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.1461	1	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0209	0.0117
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.0791	0.0791
Entamoeba histolytica	hypothetical protein	0.0496	0.3368	0.3306
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0496	0.3368	0.3306
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0496	0.3368	1
Plasmodium vivax	flap endonuclease 1, putative	0.0026	0.014	0.0415
Trypanosoma cruzi	DNA polymerase eta, putative	0.002	0.0093	0.0093
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0496	0.3368	1
Leishmania major	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.0363	0.0272
Echinococcus multilocularis	flap endonuclease 1	0.0026	0.014	0.0373
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0051	0.0051
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0093	0.0093
Trichomonas vaginalis	flap endonuclease-1, putative	0.0026	0.014	0.0047
Brugia malayi	MH1 domain containing protein	0.0008	0.0015	0.0015
Trypanosoma brucei	unspecified product	0.0014	0.0051	0.0051
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Plasmodium falciparum	polyprenol reductase, putative	0.0496	0.3368	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0209	0.0621
Mycobacterium ulcerans	hypothetical protein	0.1461	1	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.1461	1	1
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.1461	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Giardia lamblia	DINP protein human, muc B family	0.002	0.0093	0.0276
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.1461	1	1
Trypanosoma brucei	unspecified product	0.0014	0.0051	0.0051
Loa Loa (eye worm)	Smad1	0.0008	0.0015	0.0015
Brugia malayi	Synaptic glycoprotein SC2	0.0496	0.3368	0.3368
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0059	0.0363	0.1036
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0496	0.3368	0.3368
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.1461	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0093	0.0093
Plasmodium falciparum	flap endonuclease 1	0.0026	0.014	0.0415
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0496	0.3368	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.002	0.0093	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.0209	0.0117
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0059	0.0363	0.1036
Loa Loa (eye worm)	hypothetical protein	0.1461	1	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0496	0.3368	0.3368
Echinococcus multilocularis	dna polymerase eta	0.002	0.0093	0.0232
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0496	0.3368	0.3306
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0093	0.0232
Plasmodium vivax	polyprenol reductase, putative	0.0496	0.3368	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Entamoeba histolytica	protein kinase, putative	0.0059	0.0363	0.0272
Brugia malayi	MH1 domain containing protein	0.0008	0.0015	0.0015
Trichomonas vaginalis	conserved hypothetical protein	0.0496	0.3368	0.3306
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.1461	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0015	0.0015
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0496	0.3368	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0496	0.3368	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0059	0.0363	0.0363
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0093	0.0093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0051	0.0051
Schistosoma mansoni	smad	0.0008	0.0015	0.0044
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0496	0.3368	0.3306
Schistosoma mansoni	Smad4	0.0008	0.0015	0.0044
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Brugia malayi	MH2 domain containing protein	0.0121	0.0791	0.0791
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0051	0.0051
Brugia malayi	MH2 domain containing protein	0.0008	0.0015	0.0015
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.1461	1	1
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0093	0.0093
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0015	0.0044
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0093	0.0276
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0496	0.3368	0.3306
Trichomonas vaginalis	conserved hypothetical protein	0.0496	0.3368	0.3306
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Mycobacterium tuberculosis	Conserved hypothetical protein	0.002	0.0093	0.5
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0059	0.0363	0.0363
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0093	0.0232
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0026	0.014	0.014
Entamoeba histolytica	hypothetical protein	0.0037	0.0209	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0496	0.3368	0.3368
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0093	0.0276
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0015	0.0044
Loa Loa (eye worm)	hypothetical protein	0.002	0.0093	0.0093
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0496	0.3368	0.3306
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0496	0.3368	0.3306
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0093	0.0093
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0093	0.0093
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0496	0.3368	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0093	0.0093
Entamoeba histolytica	hypothetical protein	0.0037	0.0209	0.0117
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0209	0.0579
Entamoeba histolytica	Flap nuclease, putative	0.0026	0.014	0.0047
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.0363	0.0272
Giardia lamblia	Synaptic glycoprotein SC2	0.0496	0.3368	1
Brugia malayi	Smad1	0.0008	0.0015	0.0015
Onchocerca volvulus		0.0496	0.3368	0.5
Echinococcus granulosus	dna polymerase kappa	0.002	0.0093	0.0232
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0093	0.0093
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0496	0.3368	0.3368
Brugia malayi	MH2 domain containing protein	0.0008	0.0015	0.0015
Echinococcus granulosus	flap endonuclease 1	0.0026	0.014	0.0373
Schistosoma mansoni	flap endonuclease-1	0.0024	0.0122	0.0364
Schistosoma mansoni	DNA polymerase eta	0.002	0.0093	0.0276
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.0791	0.0791
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0026	0.014	0.014
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0093	0.0232
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0093	0.0093
Trypanosoma brucei	unspecified product	0.002	0.0093	0.0093
Leishmania major	DNA polymerase eta, putative	0.002	0.0093	0.0093
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.1461	1	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0496	0.3368	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0093	0.0093
Brugia malayi	Protein kinase domain containing protein	0.0059	0.0363	0.0363
Echinococcus granulosus	dna polymerase eta	0.002	0.0093	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0496	0.3368	0.3368
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0093	0.0093
Brugia malayi	Flap endonuclease-1	0.0026	0.014	0.014
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0209	0.0579
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.0363	0.0272

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.18 uM	Inhibition of PDK1	ChEMBL.	17941624
IC50 (binding)	= 1.18 uM	Inhibition of PDK1	ChEMBL.	17941624

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 444939