TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 318.344 | Formula: C20H15FN2O
H donors: 1 H acceptors: 1 LogP: 4.34 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)[nH]c(c2c1ccncc1)c1cccc(c1)F
InChi: 1S/C20H15FN2O/c1-24-16-5-6-17-18(12-16)23-20(14-3-2-4-15(21)11-14)19(17)13-7-9-22-10-8-13/h2-12,23H,1H3
InChiKey: LCHFDKBXIJPQQV-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
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	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 brucei	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
Leishmania braziliensis	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
Brugia malayi	P38 map kinase family protein 2	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 granulosus	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
Echinococcus granulosus	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 11	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 multilocularis	mitogen activated protein kinase 14	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
Trypanosoma cruzi	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
Leishmania mexicana	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
Brugia malayi	regulator of G-protein signaling egl-10	0.0188	0.075	0.075
Schistosoma mansoni	serine/threonine protein kinase	0.0194	0.0797	0.0584
Echinococcus multilocularis	regulator of G protein signaling 7	0.0188	0.075	0.0631
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0194	0.0797	0.0584
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0158	0.0512	0.0344
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1362	1	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0158	0.0512	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0158	0.0512	0.0344
Schistosoma mansoni	regulator of G protein signaling	0.0188	0.075	0.0535
Echinococcus granulosus	regulator of G protein signaling 7	0.0188	0.075	0.0631
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0158	0.0512	0.0344
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0158	0.0512	0.5
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.1175	0.8522	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.0188	0.075	0.0631
Entamoeba histolytica	hypothetical protein	0.0188	0.075	0.5
Echinococcus granulosus	mitogen activated protein kinase 11	0.0158	0.0512	0.0344
Schistosoma mansoni	serine/threonine protein kinase	0.1362	1	1
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1175	0.8522	0.8488
Schistosoma mansoni	axis inhibition protein axin	0.0188	0.075	0.0535
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0188	0.075	0.0535
Entamoeba histolytica	hypothetical protein	0.0188	0.075	0.5
Echinococcus multilocularis	axis inhibition protein axin	0.0188	0.075	0.0631
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0158	0.0512	0.0292
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.1175	0.8522	0.8488
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0158	0.0512	0.5
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0188	0.075	0.0631
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0188	0.075	0.075
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0194	0.0797	0.0688
Schistosoma mansoni	serine/threonine protein kinase	0.0156	0.0501	0.0281
Brugia malayi	PXA domain containing protein	0.0188	0.075	0.075
Loa Loa (eye worm)	hypothetical protein	0.0188	0.075	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0188	0.075	0.0535
Brugia malayi	PXA domain containing protein	0.0188	0.075	0.075
Brugia malayi	hypothetical protein	0.0188	0.075	0.075
Brugia malayi	A-kinase anchor protein 10, precursor	0.0188	0.075	0.075
Trichomonas vaginalis	conserved hypothetical protein	0.0188	0.075	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0188	0.075	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0188	0.075	0.0535
Entamoeba histolytica	hypothetical protein	0.0188	0.075	0.5
Echinococcus granulosus	regulator of G protein signaling 3	0.0188	0.075	0.0631
Echinococcus granulosus	rho-associated protein kinase 1	0.0156	0.0501	0.0331
Brugia malayi	Protein kinase domain containing protein	0.0473	0.2997	0.2997
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0188	0.075	0.0535
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0188	0.075	0.0535
Echinococcus granulosus	mitogen activated protein kinase 14	0.0158	0.0512	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0188	0.075	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0188	0.075	0.0535
Brugia malayi	P38 map kinase family protein 2	0.0158	0.0512	0.0512
Echinococcus multilocularis	regulator of G protein signaling	0.0188	0.075	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0188	0.075	0.0535
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.1175	0.8522	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0158	0.0512	0.0344
Echinococcus multilocularis	axis inhibition protein axin	0.0188	0.075	0.0631
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0188	0.075	0.0631
Schistosoma mansoni	regulator of G protein signaling	0.0188	0.075	0.0535
Trichomonas vaginalis	conserved hypothetical protein	0.0188	0.075	0.5
Loa Loa (eye worm)	hypothetical protein	0.0188	0.075	0.0535
Schistosoma mansoni	regulator of G protein signaling	0.0188	0.075	0.0535
Trichomonas vaginalis	conserved hypothetical protein	0.0188	0.075	0.5
Schistosoma mansoni	z-protein (S1r protein)	0.0188	0.075	0.0535
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.1175	0.8522	0.8522
Echinococcus multilocularis	regulator of G protein signaling 3	0.0188	0.075	0.0631
Echinococcus granulosus	regulator of G protein signaling 7	0.0188	0.075	0.0631
Trichomonas vaginalis	conserved hypothetical protein	0.0188	0.075	0.5
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0194	0.0797	0.0688
Echinococcus granulosus	axis inhibition protein axin	0.0188	0.075	0.0631
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0188	0.075	0.0535
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0188	0.075	0.075
Echinococcus multilocularis	rho associated protein kinase	0.0156	0.0501	0.0331
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0473	0.2997	0.2834
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0188	0.075	0.5
Brugia malayi	regulator of G-protein signaling rgs-7	0.0188	0.075	0.075
Giardia lamblia	Kinase, AGC AKT	0.0092	0	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0188	0.075	0.0631
Schistosoma mansoni	axis inhibition protein axin	0.0188	0.075	0.0535
Echinococcus granulosus	regulator of G protein signaling 3	0.0188	0.075	0.0631
Echinococcus granulosus	expressed protein	0.0188	0.075	0.0631
Echinococcus granulosus	axis inhibition protein axin	0.0188	0.075	0.0631
Brugia malayi	hypothetical protein	0.0188	0.075	0.075
Schistosoma mansoni	serine/threonine protein kinase	0.0194	0.0797	0.0584
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0158	0.0512	0.5
Echinococcus multilocularis	expressed protein	0.0188	0.075	0.0631
Loa Loa (eye worm)	PXA domain-containing protein	0.0188	0.075	0.0535
Schistosoma mansoni	regulator of G protein signaling	0.0188	0.075	0.0535
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0188	0.075	0.0631
Onchocerca volvulus		0.0156	0.0501	1
Loa Loa (eye worm)	RGS-3 protein	0.0188	0.075	0.0535
Echinococcus granulosus	Regulator of G protein signaling 20	0.0188	0.075	0.0631
Trichomonas vaginalis	conserved hypothetical protein	0.0188	0.075	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 300 nM	Inhibition of TNF-alpha production by lipopolysaccharide-stimulated human peripheral blood mononuclear cells	ChEMBL.	9873730
IC50 (functional)	= 300 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.

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Detailed information for compound 185454