TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 364.444 | Formula: C20H24N6O
H donors: 3 H acceptors: 3 LogP: 3.31 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Nc1ccncc1
InChi: 1S/C20H24N6O/c1-20(2,3)17-13-18(26(4)25-17)24-19(27)23-15-7-5-14(6-8-15)22-16-9-11-21-12-10-16/h5-13H,1-4H3,(H,21,22)(H2,23,24,27)
InChiKey: YQNWOWVFDPJBQU-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 14	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania infantum	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Brugia malayi	P38 map kinase family protein 2	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania donovani	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 14	360 aa	336 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0023	0.0377	0.0193
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0333	0.1968
Plasmodium vivax	SET domain protein, putative	0.0032	0.0663	0.3922
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0333	0.0083
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.432	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0299	0.7874
Schistosoma mansoni	ap endonuclease	0.002	0.0299	0.1771
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0333	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0013	0.00000000026955
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.432	1
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0333	0.0321
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0377	0.0846
Echinococcus granulosus	thioredoxin glutathione reductase	0.0066	0.1691	0.3462
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0023	0.0377	0.2228
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0023	0.0377	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0663	0.0905
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0333	0.0144
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0299	0.0287
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0333	0.1968
Trichomonas vaginalis	glutathione reductase, putative	0.0023	0.0377	0.0108
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0023	0.0377	1
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0333	0.0083
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0299	0.0666
Toxoplasma gondii	thioredoxin reductase	0.0066	0.1691	1
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0333	0.024
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.432	1
Loa Loa (eye worm)	thioredoxin reductase	0.0066	0.1691	0.1681
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0333	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0023	0.0377	0.008
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.432	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0023	0.0377	0.0193
Toxoplasma gondii	NADPH-glutathione reductase	0.0023	0.0377	0.2228
Trypanosoma cruzi	trypanothione reductase, putative	0.0023	0.0377	0.0846
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0023	0.0377	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0023	0.0377	0.5
Brugia malayi	Thioredoxin reductase	0.0066	0.1691	0.1529
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0333	0.0144
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.432	1
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0333	0.0034
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0023	0.0377	1
Plasmodium falciparum	thioredoxin reductase	0.0066	0.1691	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0023	0.0377	0.2228
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0333	0.0083
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0377	0.0846
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0299	0.011
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0023	0.0377	0.0193
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0663	0.3922
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0377	0.0846
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0023	0.0377	0.0193
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0377	0.0846
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0333	0.0743
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0023	0.0377	0.0193
Brugia malayi	Pre-SET motif family protein	0.0225	0.6536	0.6468
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0333	0.0083
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0333	0.0321
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.432	0.4312
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0663	0.0905
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0023	0.0377	0.0193
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0023	0.0377	0.0556
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0333	0.1968
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0023	0.0377	0.0193
Leishmania major	trypanothione reductase	0.0066	0.1691	0.3462
Onchocerca volvulus		0.0256	0.7483	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0299	0.8998
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0013	0.0075
Plasmodium falciparum	thioredoxin reductase	0.0023	0.0377	0.0556
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0023	0.0377	0.5
Treponema pallidum	NADH oxidase	0.0023	0.0377	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0023	0.0377	0.2228
Schistosoma mansoni	ap endonuclease	0.002	0.0299	0.1771
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.432	1
Brugia malayi	Pre-SET motif family protein	0.0032	0.0663	0.0481
Brugia malayi	glutathione reductase	0.0066	0.1691	0.1529
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0023	0.0377	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0663	0.0651
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0023	0.0377	0.2228
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0663	0.3922
Loa Loa (eye worm)	hypothetical protein	0.0124	0.3474	0.3466
Brugia malayi	Protein kinase domain containing protein	0.0125	0.3491	0.3364
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0023	0.0377	0.0846
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0663	0.0905
Loa Loa (eye worm)	hypothetical protein	0.0338	1	1
Plasmodium falciparum	glutathione reductase	0.0023	0.0377	0.0556
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0023	0.0377	0.0556
Loa Loa (eye worm)	glutathione reductase	0.0066	0.1691	0.1681
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0333	0.1968
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.0333	0.0046
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0377	0.0846
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0333	0.0321
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0663	0.3922
Entamoeba histolytica	recQ family DNA helicase	0.0011	0.0013	0.0381
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0299	0.1771
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0377	0.0846
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0023	0.0377	0.0189
Trypanosoma brucei	trypanothione reductase	0.0066	0.1691	0.3462
Toxoplasma gondii	exonuclease III APE	0.002	0.0299	0.1771
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0333	0.0046
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0333	0.0046
Trichomonas vaginalis	mercuric reductase, putative	0.0023	0.0377	0.0108
Giardia lamblia	Hypothetical protein	0.0338	1	1
Brugia malayi	Fibroblast growth factor family protein	0.0338	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0225	0.6536	0.6531
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.432	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0333	0.0083
Brugia malayi	P38 map kinase family protein 2	0.0152	0.432	0.4208
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0011	0.0013	0.0075
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0333	0.0083
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0023	0.0377	0.0193
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0333	0.0083
Mycobacterium tuberculosis	Probable oxidoreductase	0.0023	0.0377	0.0556
Trichomonas vaginalis	set domain proteins, putative	0.0256	0.7483	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0663	0.3922
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0066	0.1691	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0663	0.3922
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0023	0.0377	0.0556
Plasmodium vivax	thioredoxin reductase, putative	0.0066	0.1691	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0066	0.1691	0.3462
Loa Loa (eye worm)	hypothetical protein	0.0338	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0023	0.0377	0.0556
Plasmodium falciparum	glutathione reductase	0.0066	0.1691	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0023	0.0377	0.0556
Schistosoma mansoni	blooms syndrome DNA helicase	0.0011	0.0013	0.0075
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0023	0.0377	0.0846
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0627	0.0815
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.432	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0023	0.0377	0.0193
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.432	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0066	0.1691	0.3897
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.432	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0333	0.024
Plasmodium vivax	glutathione reductase, putative	0.0066	0.1691	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0023	0.0377	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0299	0.0666
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0333	0.0083

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 420 nM	Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2	ChEMBL.	12039561
IC50 (binding)	= 420 nM	Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2	ChEMBL.	12039561

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 53230