TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.382 | Formula: C20H17N5O
H donors: 2 H acceptors: 2 LogP: 3.65 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=c1[nH]nc(n1c1ccc2c(c1)cccc2)c1ccnc(c1)NC1CC1
InChi: 1S/C20H17N5O/c26-20-24-23-19(15-9-10-21-18(12-15)22-16-6-7-16)25(20)17-8-5-13-3-1-2-4-14(13)11-17/h1-5,8-12,16H,6-7H2,(H,21,22)(H,24,26)
InChiKey: UCPDQFHGSDFSKX-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	mitogen-activated protein kinase 10	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 8	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04440 c-Jun N-terminal kinase, putative	Get druggable targets OG5_129677	All targets in OG5_129677
Echinococcus granulosus	c-Jun N-terminal kinases	Get druggable targets OG5_129677	All targets in OG5_129677
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129677	All targets in OG5_129677
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	Get druggable targets OG5_129677	All targets in OG5_129677
Schistosoma japonicum	IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing	Get druggable targets OG5_129677	All targets in OG5_129677
Brugia malayi	Stress-activated protein kinase jnk-1	Get druggable targets OG5_129677	All targets in OG5_129677
Echinococcus multilocularis	c Jun NH2 terminal kinase	Get druggable targets OG5_129677	All targets in OG5_129677

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
Toxoplasma gondii	kinesin motor domain-containing protein	0.0027	0.021	0.543
Schistosoma mansoni	alpha tubulin	0.0035	0.0346	0.0299
Trypanosoma cruzi	alpha tubulin, putative	0.0035	0.0346	1
Brugia malayi	Tubulin alpha-2 chain	0.0035	0.0346	0.0299
Loa Loa (eye worm)	alpha-tubulin	0.0035	0.0346	0.0346
Loa Loa (eye worm)	beta-tubulin	0.0019	0.0049	0.0049
Echinococcus multilocularis	tubulin alpha 3 chain	0.0035	0.0346	0.0299
Echinococcus granulosus	tubulin subunit TubB	0.0035	0.0346	0.0299
Loa Loa (eye worm)	tubulin beta-1 chain	0.0019	0.0049	0.0049
Echinococcus multilocularis	tubulin alpha chain	0.0035	0.0346	0.0299
Brugia malayi	alpha-tubulin	0.0035	0.0346	0.0299
Giardia lamblia	Kinesin-5	0.0027	0.021	0.543
Schistosoma mansoni	tubulin subunit alpha	0.0035	0.0346	0.0299
Echinococcus granulosus	tubulin alpha 3 chain	0.0035	0.0346	0.0299
Trichomonas vaginalis	tubulin beta chain, putative	0.0035	0.0346	1
Entamoeba histolytica	kinesin, putative	0.0027	0.021	0.543
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0027	0.0196	0.494
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0035	0.0346	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0035	0.0346	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0196	0.0196
Echinococcus multilocularis	peroxisome assembly protein 26	0.0035	0.0346	0.0299
Loa Loa (eye worm)	tubulin beta chain	0.0019	0.0049	0.0049
Schistosoma mansoni	alpha tubulin	0.0035	0.0346	0.0299
Leishmania major	alpha tubulin	0.0035	0.0346	1
Leishmania major	alpha tubulin	0.0035	0.0346	1
Plasmodium falciparum	alpha tubulin 1	0.0035	0.0346	1
Leishmania major	alpha tubulin	0.0035	0.0346	1
Loa Loa (eye worm)	tubulin alpha 2	0.0027	0.0196	0.0196
Trichomonas vaginalis	tubulin beta chain, putative	0.0035	0.0346	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0035	0.0346	1
Trypanosoma brucei	alpha tubulin	0.0035	0.0346	1
Loa Loa (eye worm)	BEN-1 protein	0.0019	0.0049	0.0049
Toxoplasma gondii	alpha tubulin TUBA1	0.0035	0.0346	1
Echinococcus multilocularis	kinesin family 1	0.0211	0.361	0.3578
Echinococcus multilocularis	tubulin alpha 1C chain	0.0035	0.0346	0.0299
Leishmania major	alpha tubulin	0.0035	0.0346	1
Trypanosoma brucei	alpha tubulin	0.0035	0.0346	1
Echinococcus granulosus	alpha tubulin	0.0035	0.0346	0.0299
Echinococcus granulosus	tubulin alpha chain	0.0035	0.0346	0.0299
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0035	0.0346	1
Plasmodium vivax	tubulin alpha chain, putative	0.0035	0.0346	1
Loa Loa (eye worm)	tubulin alpha chain	0.0035	0.0346	0.0346
Echinococcus granulosus	Tubulin alpha 1 chain	0.0035	0.0346	0.0299
Brugia malayi	tubulin alpha-2 chain	0.0035	0.0346	0.0299
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0557	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0019	0.0049	0.0049
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0035	0.0346	0.0299
Echinococcus granulosus	peroxisome assembly protein 26	0.0035	0.0346	0.0299
Giardia lamblia	Alpha-tubulin	0.0035	0.0346	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0346	0.0346
Trypanosoma brucei	alpha tubulin	0.0035	0.0346	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0024	0.015	0.3406
Loa Loa (eye worm)	alpha-tubulin	0.0035	0.0346	0.0346
Echinococcus granulosus	tubulin alpha 1C chain	0.0035	0.0346	0.0299
Loa Loa (eye worm)	BEN-1 protein	0.0019	0.0049	0.0049
Trypanosoma brucei	alpha tubulin	0.0035	0.0346	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0035	0.0346	0.0299
Plasmodium vivax	tubulin alpha chain, putative	0.0035	0.0346	1
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0027	0.021	0.021
Plasmodium falciparum	kinesin-5	0.0027	0.021	0.543
Echinococcus multilocularis	tubulin alpha chain	0.0035	0.0346	0.0299
Giardia lamblia	Alpha-tubulin	0.0035	0.0346	1
Schistosoma mansoni	alpha tubulin	0.0035	0.0346	0.0299
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0035	0.0346	0.0299
Brugia malayi	Tubulin alpha-2 chain	0.0035	0.0346	0.0299
Toxoplasma gondii	alpha-tubulin I, putative	0.0035	0.0346	1
Echinococcus granulosus	tubulin alpha chain	0.0035	0.0346	0.0299
Trichomonas vaginalis	tubulin beta chain, putative	0.0035	0.0346	1
Leishmania major	alpha tubulin	0.0035	0.0346	1
Leishmania major	alpha tubulin	0.0035	0.0346	1
Loa Loa (eye worm)	tubulin alpha chain	0.0035	0.0346	0.0346
Echinococcus multilocularis	tubulin alpha chain	0.0035	0.0346	0.0299
Schistosoma mansoni	tubulin subunit alpha	0.0035	0.0346	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0024	0.015	0.015
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0027	0.0196	0.0196
Leishmania major	alpha tubulin	0.0035	0.0346	1
Echinococcus multilocularis	tubulin subunit TubB	0.0035	0.0346	0.0299
Echinococcus granulosus	tubulin alpha 1C chain	0.0035	0.0346	0.0299
Loa Loa (eye worm)	tubulin alpha 2	0.0027	0.0196	0.0196
Schistosoma mansoni	kinesin eg-5	0.0027	0.021	0.0162
Echinococcus granulosus	tubulin alpha chain	0.0035	0.0346	0.0299
Schistosoma mansoni	hypothetical protein	0.0184	0.3102	0.3068
Entamoeba histolytica	tubulin alpha-1 chain	0.0035	0.0346	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0019	0.0049	0.0049
Echinococcus multilocularis	hypothetical protein	0.0035	0.0346	0.0299
Loa Loa (eye worm)	tubulin beta-4 chain	0.0019	0.0049	0.0049
Leishmania major	alpha tubulin	0.0035	0.0346	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0035	0.0346	1
Brugia malayi	Kinesin motor domain containing protein	0.0027	0.021	0.0162
Entamoeba histolytica	tubulin alpha chain, putative	0.0035	0.0346	1
Leishmania major	alpha tubulin	0.0035	0.0346	1
Leishmania major	alpha tubulin	0.0035	0.0346	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0035	0.0346	1
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0557	1	1
Echinococcus granulosus	c-Jun N-terminal kinases	0.0557	1	1
Leishmania major	alpha tubulin	0.0035	0.0346	1
Schistosoma mansoni	serine/threonine protein kinase	0.0557	1	1
Echinococcus granulosus	tubulin alpha chain	0.0035	0.0346	0.0299
Echinococcus granulosus	tubulin alpha 3 chain	0.0035	0.0346	0.0299
Echinococcus multilocularis	tubulin alpha chain	0.0035	0.0346	0.0299
Schistosoma mansoni	tubulin subunit alpha	0.0035	0.0346	0.0299
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0035	0.0346	0.0346
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0024	0.015	0.015
Leishmania major	alpha tubulin	0.0035	0.0346	1
Brugia malayi	tubulin alpha chain - mouse	0.0035	0.0346	0.0299
Echinococcus multilocularis	tubulin alpha chain	0.0035	0.0346	0.0299
Echinococcus granulosus	Tubulin alpha 1 chain	0.0035	0.0346	0.0299
Plasmodium vivax	kinesin-5	0.0027	0.021	0.543
Plasmodium falciparum	alpha tubulin 2	0.0035	0.0346	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0035	0.0346	0.0299
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0035	0.0346	0.0299
Echinococcus granulosus	kinesin family 1	0.0211	0.361	0.3578
Echinococcus multilocularis	tubulin alpha 1C chain	0.0035	0.0346	0.0299
Brugia malayi	Tubulin alpha chain	0.0035	0.0346	0.0299
Echinococcus granulosus	tubulin alpha chain	0.0035	0.0346	0.0299

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.13 uM	Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay	ChEMBL.	21112785
IC50 (binding)	= 0.39 uM	Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay	ChEMBL.	21112785
IC50 (binding)	= 3.9 uM	Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay	ChEMBL.	21112785
IC50 (binding)	> 50 uM	Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay	ChEMBL.	21112785
IC50 (binding)	> 50 uM	Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay	ChEMBL.	21112785

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: CHEMBL1644623

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 1465631