TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.431 | Formula: C17H20N4O2S
H donors: 2 H acceptors: 3 LogP: 2.67 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)c1ccc(c(c1)N1Cc2c(C1=O)sc(n2)NC(C)C)C
InChi: 1S/C17H20N4O2S/c1-9(2)19-17-20-12-8-21(16(23)14(12)24-17)13-7-11(15(22)18-4)6-5-10(13)3/h5-7,9H,8H2,1-4H3,(H,18,22)(H,19,20)
InChiKey: HNHNFTHBXYHJQL-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
Echinococcus multilocularis	mitogen activated protein kinase 11	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
Candida albicans	MAP kinase involved in osmoregulation	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
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	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
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
Leishmania mexicana	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
Brugia malayi	P38 map kinase family protein 2	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
Echinococcus granulosus	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei gambiense	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
Trypanosoma congolense	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
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 infantum	mitogen-activated protein kinase 3, putative,map kinase 3, putative	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
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.9493	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0068	0.362	0.3814
Loa Loa (eye worm)	hypothetical protein	0.002	0.02	0.02
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0059	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0044	0.191	0.191
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.02	0.0511
Echinococcus multilocularis	tar DNA binding protein	0.0072	0.3913	0.4122
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.9493	1
Leishmania major	hypothetical protein, conserved	0.0018	0.0059	0.0062
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0249	0.0249
Schistosoma mansoni	zinc finger protein	0.0022	0.0402	0.1028
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.9493	0.9493
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.002	0.02	0.0211
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.064	0.1637
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0	0.5
Brugia malayi	TAR-binding protein	0.0072	0.3913	0.3913
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.002	0.02	0.0211
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.9493	1
Echinococcus granulosus	tar DNA binding protein	0.0072	0.3913	0.4122
Echinococcus granulosus	zinc finger protein	0.0022	0.0402	0.0424
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0	0.5
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.9493	1
Brugia malayi	Bromodomain containing protein	0.0044	0.1904	0.1904
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2253	0.2253
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0017	0	0.5
Echinococcus granulosus	methyl CpG binding domain protein 2	0.002	0.02	0.0211
Echinococcus multilocularis	zinc finger protein	0.0022	0.0402	0.0424
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.1714	0.1806
Loa Loa (eye worm)	TAR-binding protein	0.0072	0.3913	0.3913
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0068	0.362	0.3814
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.9493	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3913	1
Trypanosoma brucei	ISWI complex protein	0.0018	0.0059	0.0062
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.9493	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3913	1
Loa Loa (eye worm)	RNA binding protein	0.0072	0.3913	0.3913
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0072	0.3913	0.3913
Schistosoma mansoni	hypothetical protein	0.0018	0.0059	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0159	1	1
Schistosoma mansoni	bromodomain containing protein	0.0072	0.3907	0.9987
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.064	0.0675
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.9493	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.002	0.02	0.0511
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3913	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.064	0.0675
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.9493	1
Brugia malayi	RNA binding protein	0.0072	0.3913	0.3913
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0072	0.3913	0.3913
Loa Loa (eye worm)	hypothetical protein	0.0047	0.2099	0.2099
Loa Loa (eye worm)	hypothetical protein	0.0081	0.4504	0.4504
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3913	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.002	0.02	0.0511
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.02	0.0511
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0487	0.0487
Brugia malayi	PHD-finger family protein	0.0028	0.083	0.083
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0059	0.0062
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3913	1
Schistosoma mansoni	hypothetical protein	0.0024	0.0487	0.1245
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.1714	0.1806
Brugia malayi	Bromodomain containing protein	0.0086	0.4847	0.4847
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.9493	1
Schistosoma mansoni	zinc finger protein	0.0018	0.0059	0.0152
Echinococcus granulosus	histone lysine methyltransferase setb	0.002	0.02	0.0211
Brugia malayi	P38 map kinase family protein 2	0.0152	0.9493	0.9493
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.9493	1
Onchocerca volvulus		0.0159	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 110 nM	Inhibition of human p38alpha	ChEMBL.	18313298
IC50 (binding)	= 110 nM	Inhibition of human p38alpha	ChEMBL.	18313298

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.

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Detailed information for compound 507658