TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 320.776 | Formula: C18H13ClN4
H donors: 2 H acceptors: 2 LogP: 3.81 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)c1[nH]c2c(c1c1ccncc1)ccc(n2)N
InChi: 1S/C18H13ClN4/c19-13-3-1-2-12(10-13)17-16(11-6-8-21-9-7-11)14-4-5-15(20)22-18(14)23-17/h1-10H,(H3,20,22,23)
InChiKey: DJIQDCXVLBGSFJ-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 13	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	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
Schistosoma japonicum	ko:K04441 p38 MAP kinase, 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
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
Echinococcus multilocularis	mitogen activated protein kinase 11	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 brucei	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
Trypanosoma brucei gambiense	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 donovani	mitogen-activated protein kinase 3, putative	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
Echinococcus granulosus	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
Echinococcus multilocularis	mitogen activated protein kinase 11	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 13	365 aa	366 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	tyrosine phosphatase isoform, putative	0.01	0.0854	0.3927
Onchocerca volvulus		0.0015	0	0.5
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.094	0.9295	0.9269
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0485	0.0485
Leishmania major	tyrosine phosphatase isoform, putative	0.01	0.0854	0.3927
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0157	0.1424	1
Brugia malayi	hypothetical protein	0.005	0.035	0.035
Entamoeba histolytica	phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative	0.01	0.0854	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0478	0.0478
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0064	0.0485	0.014
Loa Loa (eye worm)	hypothetical protein	0.01	0.0854	0.0854
Echinococcus granulosus	neuroglian	0.0056	0.0411	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0905	0.8934	0.8934
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0157	0.1424	0.1114
Loa Loa (eye worm)	hypothetical protein	0.005	0.035	0.035
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0018	0.003	0.003
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0157	0.1424	1
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.01	0.0854	0.5
Echinococcus multilocularis	roundabout 2	0.0063	0.0478	0.0133
Brugia malayi	P38 map kinase family protein 2	0.0157	0.1424	0.1424
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0157	0.1424	0.1114
Echinococcus multilocularis	neuroglian	0.0056	0.0411	0.0064
Echinococcus granulosus	mitogen activated protein kinase 14	0.0157	0.1424	0.1114
Loa Loa (eye worm)	NAK/GAK protein kinase	0.1011	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.035	0.035
Entamoeba histolytica	hypothetical protein	0.01	0.0854	0.5
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0157	0.1424	0.1114
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0064	0.0485	0.5
Echinococcus granulosus	roundabout 2	0.0063	0.0478	0.0133
Plasmodium falciparum	protein serine/threonine kinase-1	0.0064	0.0485	0.5
Brugia malayi	daf-18 protein	0.01	0.0854	0.0854
Loa Loa (eye worm)	hypothetical protein	0.005	0.035	0.035
Schistosoma mansoni	tensin	0.01	0.0854	0.0854
Brugia malayi	Protein kinase domain containing protein	0.0064	0.0485	0.0485
Loa Loa (eye worm)	hypothetical protein	0.005	0.035	0.035
Echinococcus multilocularis		0.0058	0.0428	0.0081
Trypanosoma cruzi	tyrosine phosphatase isoform, putative	0.01	0.0854	0.3927
Brugia malayi	Fibronectin type III domain containing protein	0.005	0.035	0.035
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0157	0.1424	1
Schistosoma mansoni	pten	0.01	0.0854	0.0854
Loa Loa (eye worm)	hypothetical protein	0.005	0.035	0.035
Echinococcus multilocularis	cyclin g associated kinase	0.1011	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0416	0.0416
Echinococcus granulosus	mitogen activated protein kinase 11	0.0157	0.1424	0.1114
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.005	0.035	0.035
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0057	0.0416	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0428	0.0428
Echinococcus granulosus	twitchin	0.0062	0.0468	0.0123
Echinococcus granulosus	cyclin g associated kinase	0.1011	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.035	0.035
Schistosoma mansoni	vesicular amine transporter	0.005	0.035	0.035
Schistosoma mansoni	tyrosine kinase	0.0019	0.0032	0.0032
Schistosoma mansoni	cell adhesion molecule	0.0057	0.0416	0.0416
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.005	0.035	0.035
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0485	0.0485
Echinococcus granulosus	hypothetical protein	0.0058	0.0428	0.0081
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0157	0.1424	1
Schistosoma mansoni	serine/threonine protein kinase	0.1011	1	1
Echinococcus granulosus	dual specificity protein kinase clk2	0.0064	0.0485	0.014
Brugia malayi	Immunoglobulin I-set domain containing protein	0.005	0.035	0.035
Schistosoma mansoni	nephrin	0.0056	0.0411	0.0411
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0063	0.0476	0.0476
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0063	0.0476	0.0476
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0064	0.0485	0.0485
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0157	0.1424	0.1114
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0478	0.0478
Echinococcus multilocularis	phosphatase and tensin	0.01	0.0854	0.0523
Echinococcus granulosus	phosphatase and tensin	0.01	0.0854	0.0523
Trichomonas vaginalis	pten, drome, putative	0.01	0.0854	1
Plasmodium vivax	formin 2, putative	0.01	0.0854	1
Giardia lamblia	Kinase, CMGC CLK	0.0064	0.0485	0.5
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0157	0.1424	0.1424
Trypanosoma cruzi	tyrosine phosphatase, putative	0.01	0.0854	0.3927

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9 nM	Inhibition of TNF-alpha production by lipopolysaccharide-stimulated human peripheral blood mononuclear cells	ChEMBL.	9873730
IC50 (functional)	= 9 nM	Inhibition of TNF-alpha production by lipopolysaccharide-stimulated human peripheral blood mononuclear cells	ChEMBL.	9873730

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 187749