TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 400.437 | Formula: C21H20N8O
H donors: 3 H acceptors: 5 LogP: 2.24 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCCC1)Nc1cccc(c1)Nc1nc(c2ccncc2)c2c(n1)[nH]cn2
InChi: 1S/C21H20N8O/c30-21(29-10-1-2-11-29)26-16-5-3-4-15(12-16)25-20-27-17(14-6-8-22-9-7-14)18-19(28-20)24-13-23-18/h3-9,12-13H,1-2,10-11H2,(H,26,30)(H2,23,24,25,27,28)
InChiKey: IYGPFMXYYXMUKI-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	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
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
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	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
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
Brugia malayi	phosphoinositide-dependent protein kinase I	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
Loa Loa (eye worm)	AGC/PDK1 protein kinase	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
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
Trichomonas vaginalis	AGC family protein kinase	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

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 multilocularis	cathepsin l cysteine peptidase	0.0134	0.1855	0.1855
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Entamoeba histolytica	cysteine proteinase, putative	0.0094	0.0873	0.4706
Schistosoma mansoni	tyrosinase precursor	0.0093	0.0828	0.0828
Entamoeba histolytica	cysteine proteinase, putative	0.0076	0.0415	0.2236
Onchocerca volvulus		0.0134	0.1855	1
Onchocerca volvulus	Cathepsin F homolog	0.0134	0.1855	1
Brugia malayi	Cathepsin L-like precursor	0.0094	0.0873	0.0873
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0094	0.0873	0.0873
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0094	0.0873	0.3231
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0076	0.0415	0.0415
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0076	0.0415	0.0415
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1855	0.1855
Echinococcus multilocularis	cathepsin L cysteine protease	0.0134	0.1855	0.1855
Brugia malayi	Cathepsin L-like precursor	0.0094	0.0873	0.0873
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0169	0.2701	1
Brugia malayi	Common central domain of tyrosinase family protein	0.0093	0.0828	0.0828
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0094	0.0873	0.0478
Brugia malayi	Papain family cysteine protease containing protein	0.0076	0.0415	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0873	0.0873
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1855	0.1855
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1855	0.1855
Onchocerca volvulus		0.0134	0.1855	1
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1855	0.1855
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1855	0.1855
Schistosoma mansoni	cathepsin F (C01 family)	0.0094	0.0873	0.0873
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0134	0.1855	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Echinococcus granulosus	cathepsin L cysteine protease	0.0076	0.0415	0.0415
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Echinococcus granulosus	cathepsin l1	0.0094	0.0873	0.0873
Loa Loa (eye worm)	fibroinase	0.0134	0.1855	0.1855
Entamoeba histolytica	cysteine proteinase, putative	0.0076	0.0415	0.2236
Loa Loa (eye worm)	tyrosinase 1	0.0093	0.0828	0.0828
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.1855	0.1502
Echinococcus granulosus	cathepsin b	0.0467	1	1
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Entamoeba histolytica	cysteine proteinase, putative	0.0134	0.1855	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0134	0.1855	0.1855
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.1855	0.1502
Echinococcus multilocularis	cathepsin b	0.0467	1	1
Onchocerca volvulus		0.0134	0.1855	1
Entamoeba histolytica	cysteine proteinase, putative	0.0076	0.0415	0.2236
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0467	1	1
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Loa Loa (eye worm)	ShTK domain-containing protein	0.0093	0.0828	0.0828
Schistosoma mansoni	cathepsin F (C01 family)	0.0134	0.1855	0.1855
Toxoplasma gondii	cathepsin B	0.0169	0.2701	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0873	0.0873
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Schistosoma mansoni	tyrosinase precursor	0.0093	0.0828	0.0828
Entamoeba histolytica	cysteine proteinase 1, putative	0.0076	0.0415	0.2236
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0134	0.1855	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0134	0.1855	0.1855
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Entamoeba histolytica	cysteine proteinase, putative	0.0076	0.0415	0.2236
Onchocerca volvulus	Cathepsin L homolog	0.0134	0.1855	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0169	0.2701	0.2701
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Brugia malayi	Papain family cysteine protease containing protein	0.0076	0.0415	0.0415
Onchocerca volvulus		0.0094	0.0873	0.0437
Trypanosoma cruzi	cruzipain precursor, putative	0.0134	0.1855	0.1502
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0134	0.1855	0.1855
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0467	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0467	1	1
Plasmodium vivax	vivapain-2	0.0134	0.1855	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.1855	0.1502
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0094	0.0873	0.3231
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0169	0.2701	0.2385
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0828	0.0828
Entamoeba histolytica	cysteine protease, putative	0.0134	0.1855	1
Brugia malayi	Papain family cysteine protease containing protein	0.0134	0.1855	0.1855
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Trypanosoma cruzi	cysteine peptidase, putative	0.0134	0.1855	0.1502
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0169	0.2701	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0169	0.2701	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0076	0.0415	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0873	0.0873
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0467	1	1
Onchocerca volvulus		0.0134	0.1855	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0134	0.1855	0.6866
Loa Loa (eye worm)	ctsf protein	0.0134	0.1855	0.1855
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0134	0.1855	0.1855
Onchocerca volvulus	Cathepsin L homolog	0.0134	0.1855	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0134	0.1855	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0076	0.0415	0.1535
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0093	0.0828	0.0828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0076	0.0415	0.1535
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Echinococcus granulosus	cysteine protease	0.0076	0.0415	0.0415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0093	0.0828	0.0828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0134	0.1855	0.6866
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0134	0.1855	0.1855
Giardia lamblia	Cathepsin B precursor	0.0169	0.2701	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Entamoeba histolytica	cysteine proteinase, putative	0.0134	0.1855	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Echinococcus granulosus	cathepsin b	0.0467	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Onchocerca volvulus		0.0134	0.1855	1
Echinococcus multilocularis	cathepsin b	0.0467	1	1
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1855	0.1855
Entamoeba histolytica	cysteine proteinase 2	0.0076	0.0415	0.2236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0134	0.1855	0.6866
Onchocerca volvulus		0.0134	0.1855	1
Brugia malayi	cathepsin L-like precursor	0.0094	0.0873	0.0873
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0093	0.0828	0.0828
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0134	0.1855	0.1855
Echinococcus multilocularis	cysteine protease	0.0134	0.1855	0.1855
Brugia malayi	ShTK domain containing protein	0.0093	0.0828	0.0828
Onchocerca volvulus		0.0134	0.1855	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0467	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0828	0.0828
Plasmodium vivax	vivapain-2	0.0134	0.1855	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0467	1	1
Loa Loa (eye worm)	cysteine protease	0.0134	0.1855	0.1855
Giardia lamblia	Cathepsin B precursor	0.0169	0.2701	0.5
Loa Loa (eye worm)	cathepsin B	0.0169	0.2701	0.2701
Brugia malayi	Cathepsin L-like precursor	0.0134	0.1855	0.1855
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0134	0.1855	0.6866
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0093	0.0828	0.0828
Loa Loa (eye worm)	ShTK domain-containing protein	0.0093	0.0828	0.0828
Entamoeba histolytica	cysteine protease, putative	0.0076	0.0415	0.2236
Echinococcus granulosus	cathepsin L	0.0076	0.0415	0.0415
Echinococcus granulosus	cathepsin l1	0.0134	0.1855	0.1855
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Echinococcus multilocularis	cysteine protease	0.0134	0.1855	0.1855
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298
Echinococcus multilocularis	cathepsin L	0.0076	0.0415	0.0415
Giardia lamblia	Cathepsin B precursor	0.0169	0.2701	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0134	0.1855	0.1855
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0134	0.1855	0.6298

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay	ChEMBL.	22437109
IC50 (binding)	= 1.2 uM	Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting	ChEMBL.	22437109

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: CHEMBL2023198

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 1641644