TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 308.361 | Formula: C15H12N6S
H donors: 3 H acceptors: 3 LogP: 2.67 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nccc(n1)Nc1cc2cn[nH]c2c(c1)c1cscc1
InChi: 1S/C15H12N6S/c16-15-17-3-1-13(20-15)19-11-5-10-7-18-21-14(10)12(6-11)9-2-4-22-8-9/h1-8H,(H,18,21)(H3,16,17,19,20)
InChiKey: PJTADZPJMSFJHE-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-activated protein kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Brugia malayi	map kinase activated protein kinase protein 2	Get druggable targets OG5_131483	All targets in OG5_131483
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma japonicum	ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative	Get druggable targets OG5_131483	All targets in OG5_131483
Echinococcus granulosus	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483

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-activated protein kinase 2	370 aa	303 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	geminin	0.0186	0.5282	0.5245
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.6249	0.6219
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0384	0.833
Echinococcus granulosus	thioredoxin glutathione reductase	0.0052	0.1192	0.1122
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0027	0.0431	0.0356
Mycobacterium tuberculosis	Probable oxidoreductase	0.0132	0.3647	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0052	0.1192	0.2985
Leishmania major	trypanothione reductase	0.0052	0.1192	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0749	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0018	0.0147	0.0069
Mycobacterium tuberculosis	Probable dehydrogenase	0.0119	0.324	0.8837
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.6249	0.6219
Schistosoma mansoni	hypothetical protein	0.0038	0.0749	0.0676
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0224	0.2728
Toxoplasma gondii	exonuclease III APE	0.0021	0.0224	0.0741
Brugia malayi	T-complex protein 1, beta subunit	0.0027	0.0431	0.069
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0224	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0224	0.0741
Schistosoma mansoni	hypothetical protein	0.0186	0.5282	0.5245
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0224	0.2728
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.034	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0018	0.0147	0.0235
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2609	0.2551
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0023	0.0311	0.1565
Toxoplasma gondii	thioredoxin reductase	0.0052	0.1192	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0568	0.4029
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0023	0.0311	0.1565
Onchocerca volvulus	Huntingtin homolog	0.0129	0.3529	0.5
Brugia malayi	hypothetical protein	0.0129	0.3529	0.5647
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0568	0.4029
Loa Loa (eye worm)	thioredoxin reductase	0.0052	0.1192	0.1122
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.6249	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0568	0.4029
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0023	0.0311	0.1565
Loa Loa (eye worm)	hypothetical protein	0.005	0.1126	0.1056
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0311	0.0234
Entamoeba histolytica	Ran family GTPase	0.0023	0.0311	0.1641
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1126	0.1802
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0384	0.2264
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0224	0.0147
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0027	0.0431	0.0356
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0027	0.0431	0.2718
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1126	0.1056
Schistosoma mansoni	hypothetical protein	0.0186	0.5282	0.5245
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.0224	1
Brugia malayi	hypothetical protein	0.0038	0.0749	0.1198
Brugia malayi	T-complex protein 1, beta subunit	0.0027	0.0431	0.069
Entamoeba histolytica	hypothetical protein	0.0038	0.0749	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0749	1
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0568	0.0494
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0018	0.0147	0.0069
Schistosoma mansoni	ap endonuclease	0.0021	0.0224	0.0147
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.2609	0.2551
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.6249	0.6219
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0027	0.0431	0.0356
Entamoeba histolytica	hypothetical protein	0.0026	0.0384	0.3033
Trypanosoma cruzi	trypanothione reductase, putative	0.0052	0.1192	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0749	0.0676
Trypanosoma brucei	trypanothione reductase	0.0052	0.1192	1
Mycobacterium tuberculosis	Probable reductase	0.0119	0.324	0.8837
Plasmodium falciparum	importin beta, putative	0.0032	0.0568	0.4029
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.0311	0.1565
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0027	0.0431	0.0356
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0119	0.324	0.8837
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0224	0.0741
Schistosoma mansoni	ran	0.0023	0.0311	0.0234
Entamoeba histolytica	T-complex protein 1 beta subunit, putative	0.0027	0.0431	0.3937
Onchocerca volvulus	Huntingtin homolog	0.0129	0.3529	0.5
Brugia malayi	glutathione reductase	0.0052	0.1192	0.1907
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0018	0.0147	0.5
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0311	0.0497
Leishmania major	GTP-binding protein, putative	0.0023	0.0311	0.1565
Plasmodium vivax	glutathione reductase, putative	0.0052	0.1192	1
Plasmodium falciparum	thioredoxin reductase	0.0052	0.1192	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0641	0.1026
Brugia malayi	Thioredoxin reductase	0.0052	0.1192	0.1907
Trichomonas vaginalis	ran, putative	0.0023	0.0311	0.5759
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0224	0.0147
Plasmodium vivax	T-complex protein 1 subunit beta, putative	0.0027	0.0431	0.2718
Plasmodium falciparum	T-complex protein 1 subunit beta	0.0027	0.0431	0.2718
Trichomonas vaginalis	chaperonin-60kD, ch60, putative	0.0027	0.0431	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0384	0.833
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.2609	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0129	0.3529	0.3478
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0099	0.2609	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0568	0.0494
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0099	0.2609	0.4175
Brugia malayi	Importin beta-1 subunit	0.0032	0.0568	0.0909
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0119	0.324	0.8837
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0023	0.0311	0.5759
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0224	0.0741
Schistosoma mansoni	ran	0.0023	0.0311	0.0234
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0568	0.4029
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0568	0.0494
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0132	0.3647	1
Schistosoma mansoni	hypothetical protein	0.034	1	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0119	0.324	0.8837
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2609	0.2551
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0132	0.3647	1
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0384	0.833
Loa Loa (eye worm)	hypothetical protein	0.0129	0.3529	0.3478
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0052	0.1192	0.1122
Schistosoma mansoni	importin beta-1	0.0032	0.0568	0.0494
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0078	0.0125
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0749	0.0676
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0224	0.0221
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0132	0.3647	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0018	0.0147	0.0069
Leishmania major	T-complex protein 1, beta subunit, putative	0.0027	0.0431	0.2718
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0749	0.0676
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0224	0.0359
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0023	0.0311	0.1565
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.6249	0.6219
Loa Loa (eye worm)	T-complex protein 1	0.0027	0.0431	0.0356
Toxoplasma gondii	t-complex protein beta subunit	0.0027	0.0431	0.2718
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.0311	0.0234
Echinococcus multilocularis	geminin	0.0186	0.5282	0.5245
Echinococcus multilocularis	snurportin 1	0.034	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.0052	0.1192	1
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.0311	0.0234
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0641	0.0567
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0224	0.2728
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.2609	0.2551
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.2609	0.2551
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0224	0.0147
Schistosoma mansoni	hypothetical protein	0.0034	0.0641	0.0567
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0224	0.0741
Loa Loa (eye worm)	glutathione reductase	0.0052	0.1192	0.1122
Giardia lamblia	TCP-1 chaperonin subunit beta	0.0027	0.0431	1
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0027	0.0431	0.2718
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0027	0.0431	0.0356
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0224	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1126	0.1802
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0384	0.2264
Brugia malayi	RNA, U transporter 1	0.0091	0.2365	0.3785
Schistosoma mansoni	ap endonuclease	0.0021	0.0224	0.0147
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0224	0.0741
Entamoeba histolytica	hypothetical protein	0.0038	0.0749	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2609	0.2551
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0224	0.0741
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0078	0.0125
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0119	0.324	0.8837
Trichomonas vaginalis	chaperonin, putative	0.0027	0.0431	1
Plasmodium falciparum	glutathione reductase	0.0052	0.1192	1
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.0311	0.1565

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.4 uM	Inhibition of MK2	ChEMBL.	19926477

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: CHEMBL591328

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 1086470