TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.25 | Formula: C20H15IN2O
H donors: 1 H acceptors: 1 LogP: 4.89 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)[nH]c(c2c1ccncc1)c1ccc(cc1)I
InChi: 1S/C20H15IN2O/c1-24-16-6-7-17-18(12-16)23-20(14-2-4-15(21)5-3-14)19(17)13-8-10-22-11-9-13/h2-12,23H,1H3
InChiKey: RLXGVXYAJFUPNX-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
Echinococcus multilocularis	mitogen activated protein kinase 11	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 multilocularis	mitogen activated protein kinase 14	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 donovani	mitogen-activated protein kinase 3, 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
Candida albicans	MAP kinase involved in osmoregulation	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
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map 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
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	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 brucei	mitogen-activated protein 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
Trypanosoma cruzi	mitogen-activated protein 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
Trypanosoma cruzi	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
Echinococcus multilocularis	mitogen activated protein kinase 14	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 granulosus	mitogen activated protein kinase 14	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
Echinococcus multilocularis	tyrosine protein kinase shark	0.0536	0.9983	1
Echinococcus granulosus	NCK adaptor protein	0.032	0.3233	0.3233
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.032	0.3233	0.3239
Leishmania major	protein kinase, putative	0.0216	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0536	0.9983	1
Echinococcus multilocularis	tensin	0.032	0.3233	0.3239
Brugia malayi	Tyrosine-protein kinase abl-1	0.0536	0.9983	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0536	0.9983	0.9983
Brugia malayi	Protein kinase domain containing protein	0.0536	0.9983	1
Loa Loa (eye worm)	hypothetical protein	0.0536	0.9983	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0536	0.9983	0.9983
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0536	0.9983	0.9983
Echinococcus granulosus	tyrosine protein kinase Srms	0.0536	0.9983	0.9983
Loa Loa (eye worm)	SRC-1	0.0536	0.9983	1
Echinococcus multilocularis	SH2 motif	0.032	0.3233	0.3239
Echinococcus multilocularis	SHC transforming protein 3	0.032	0.3233	0.3239
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.032	0.3233	0.3239
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.032	0.3233	0.3239
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Brugia malayi	Protein kinase domain containing protein	0.0536	0.9983	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0536	0.9983	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0536	0.9983	1
Schistosoma mansoni	tyrosine kinase	0.0536	0.9983	1
Schistosoma mansoni	hypothetical protein	0.032	0.3233	0.3239
Brugia malayi	SRC-1	0.0536	0.9983	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0536	0.9983	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0536	0.9983	0.9983
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0536	0.9983	1
Entamoeba histolytica	SH2 domain containing protein	0.032	0.3233	0.3239
Brugia malayi	protein-tyrosine kinase	0.0536	0.9983	1
Schistosoma mansoni	growth factor receptor-bound protein	0.032	0.3233	0.3239
Echinococcus granulosus	SH2 domain containing adapter protein F	0.032	0.3233	0.3233
Echinococcus granulosus	signal transduction protein lnk realted	0.032	0.3233	0.3233
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0536	0.9983	1
Echinococcus multilocularis	SH2 domain containing protein 7	0.032	0.3233	0.3239
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Schistosoma mansoni	tensin-related	0.032	0.3233	0.3239
Echinococcus granulosus	hypothetical protein	0.032	0.3233	0.3233
Entamoeba histolytica	protein kinase, putative	0.032	0.325	0.3256
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0536	0.9983	1
Echinococcus granulosus	N chimaerin	0.032	0.3233	0.3233
Onchocerca volvulus		0.0536	0.9983	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.032	0.3233	0.3233
Schistosoma mansoni	tensin	0.032	0.3233	0.3239
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0536	0.9983	0.9983
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.032	0.3233	0.3233
Onchocerca volvulus		0.0536	0.9983	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0536	0.9983	1
Schistosoma mansoni	suppressor of cytokine signaling	0.032	0.3233	0.3239
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0536	0.9983	1
Onchocerca volvulus		0.0536	0.9983	1
Schistosoma mansoni	SH2A	0.032	0.3233	0.3239
Schistosoma mansoni	tyrosine kinase	0.0536	0.9983	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.032	0.3233	0.3239
Brugia malayi	SH2 domain containing protein	0.0536	0.9983	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0536	0.9983	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0536	0.9983	0.9983
Schistosoma mansoni	tensin	0.032	0.3233	0.3239
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.032	0.3233	0.3239
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.032	0.3233	0.3239
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.032	0.3233	0.3239
Echinococcus granulosus	tensin	0.032	0.3233	0.3233
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0536	0.9983	0.9983
Echinococcus multilocularis	suppressor of cytokine signaling 6	0.032	0.3233	0.3239
Schistosoma mansoni	tensin	0.032	0.3233	0.3239
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.032	0.325	0.3256
Brugia malayi	Protein kinase domain containing protein	0.0536	0.9983	1
Onchocerca volvulus		0.0536	0.9983	1
Schistosoma mansoni	growth factor receptor-bound protein	0.032	0.3233	0.3239
Brugia malayi	hypothetical protein	0.0536	0.9983	1
Loa Loa (eye worm)	TK protein kinase	0.0536	0.9983	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0536	0.9983	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0536	0.9983	0.9983
Schistosoma mansoni	adapter molecule crk	0.032	0.3233	0.3239
Echinococcus granulosus	tyrosine kinase	0.0536	0.9983	0.9983
Schistosoma mansoni	nck2/grb4	0.032	0.3233	0.3239
Schistosoma mansoni	tyrosine-protein kinase zap-70	0.032	0.3233	0.3239
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.032	0.3233	0.3239
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0536	0.9983	0.9983
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Schistosoma mansoni	tensin-related	0.032	0.3233	0.3239
Echinococcus granulosus	expressed conserved protein	0.032	0.3233	0.3233
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0536	0.9983	0.9983
Echinococcus multilocularis	tyrosine kinase	0.0536	0.9983	1
Echinococcus granulosus	c src tyrosine kinase	0.0536	0.9983	0.9983
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0536	0.9983	0.9983
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0216	0	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.032	0.3233	0.3233
Schistosoma mansoni	shc transforming protein	0.032	0.3233	0.3239
Schistosoma mansoni	tyrosine kinase	0.0536	0.9983	1
Echinococcus multilocularis		0.032	0.3233	0.3239
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0536	0.9983	0.9983
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0536	0.9983	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0536	0.9983	0.9983
Brugia malayi	Protein kinase domain containing protein	0.0536	0.9983	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.032	0.3233	0.3233
Echinococcus granulosus	SH2 motif	0.032	0.3233	0.3233
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0536	0.9983	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Schistosoma mansoni	GTPase activating protein	0.032	0.3233	0.3239
Echinococcus multilocularis	signal transduction protein lnk realted	0.032	0.3233	0.3239
Echinococcus granulosus	SH2 motif	0.032	0.3233	0.3233
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0216	0	0.5
Schistosoma mansoni	vav2	0.032	0.3233	0.3239
Echinococcus multilocularis	N chimaerin	0.032	0.3233	0.3239
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0536	0.9983	1
Echinococcus multilocularis	NCK adaptor protein	0.032	0.3233	0.3239
Echinococcus granulosus	suppressor of cytokine signaling 7	0.032	0.3233	0.3233
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.032	0.3233	0.3239
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0536	0.9983	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Echinococcus granulosus	tensin C1 domain containing phosphatase	0.032	0.3233	0.3233
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0536	0.9983	1
Onchocerca volvulus		0.0536	0.9983	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.032	0.3233	0.3233
Brugia malayi	SH2 domain containing protein	0.0536	0.9983	1
Echinococcus multilocularis	SH2 motif	0.032	0.3233	0.3239
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0536	0.9983	1
Trypanosoma brucei	protein kinase, putative	0.0216	0	0.5
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.032	0.3233	0.3239
Echinococcus granulosus	suppressor of cytokine signaling 6	0.032	0.3233	0.3233
Echinococcus multilocularis	SH2 motif	0.032	0.3233	0.3239
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.032	0.3233	0.3239
Schistosoma mansoni	tyrosine kinase	0.0536	0.9983	1
Schistosoma mansoni	suppressor of cytokine signaling	0.032	0.3233	0.3239
Echinococcus granulosus	SH2 domain containing protein 7	0.032	0.3233	0.3233
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0536	0.9983	1
Onchocerca volvulus		0.0536	0.9983	1
Schistosoma mansoni	signal transduction protein lnk-related	0.032	0.3233	0.3239
Echinococcus multilocularis	tensin	0.032	0.3233	0.3239
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0536	0.9983	1
Echinococcus multilocularis	SH2 domain containing adapter protein F	0.032	0.3233	0.3239
Schistosoma mansoni	tyrosine kinase	0.0536	0.9983	1
Echinococcus multilocularis	c src tyrosine kinase	0.0536	0.9983	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0536	0.9983	1
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0216	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0216	0	0.5
Echinococcus granulosus	SHC transforming protein 3	0.032	0.3233	0.3233
Brugia malayi	Protein kinase domain containing protein	0.0536	0.9983	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0536	0.9983	1
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.032	0.3233	0.3233
Schistosoma mansoni	hypothetical protein	0.032	0.3233	0.3239
Plasmodium falciparum	protein kinase, putative	0.0216	0	0.5
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.032	0.3233	0.3239
Echinococcus granulosus	tyrosine kinase	0.0536	0.9983	0.9983

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6500 nM	Inhibition of TNF-alpha production by lipopolysaccharide-stimulated human peripheral blood mononuclear cells	ChEMBL.	9873730
IC50 (functional)	= 6500 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 186529