TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.314 | Formula: C21H21BrFN3
H donors: 1 H acceptors: 1 LogP: 4.33 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCC(CC1)c1[nH]c(c(c1Br)c1ccncc1)c1ccc(cc1)F
InChi: 1S/C21H21BrFN3/c1-26-12-8-16(9-13-26)21-19(22)18(14-6-10-24-11-7-14)20(25-21)15-2-4-17(23)5-3-15/h2-7,10-11,16,25H,8-9,12-13H2,1H3
InChiKey: UFMHEEILJBSYAZ-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
Eimeria tenella	cGMP-dependent protein kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	cGMP dependent protein kinase 1	Get druggable targets OG5_127599	All targets in OG5_127599
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	ko:K07376 protein kinase, cGMP-dependent, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Loa Loa (eye worm)	AGC/PKG protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus multilocularis	cGMP dependent protein kinase 1	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase, isozyme 2 forms cD4/T1/T3A/T3B, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Theileria parva	cGMP-dependent protein kinase, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus multilocularis	cGMP dependent protein kinase 1	Get druggable targets OG5_127599	All targets in OG5_127599
Neospora caninum	AGC kinase TgPKG1, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase 2, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_127599	All targets in OG5_127599
Cryptosporidium parvum	cyclic nucleotide (cGMP)-dependent protein kinase with 3 cNMP binding domains and a Ser/Thr kinase domain	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	ko:K07376 protein kinase, cGMP-dependent, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Plasmodium falciparum	cGMP-dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus granulosus	cGMP dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Echinococcus granulosus	cGMP dependent protein kinase 1	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Plasmodium knowlesi	cGMP-dependent protein kinase, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Brugia malayi	Egg laying defective protein 4	Get druggable targets OG5_127599	All targets in OG5_127599
Cryptosporidium hominis	cGMP-dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase, isozyme 1, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase, isozyme 1, putative	Get druggable targets OG5_127599	All targets in OG5_127599
Plasmodium berghei	cGMP-dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Babesia bovis	cGMP dependent protein kinase	Get druggable targets OG5_127599	All targets in OG5_127599
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	Get druggable targets OG5_127599	All targets in OG5_127599
Plasmodium yoelii	cGMP-dependent protein kinase-related	Get druggable targets OG5_127599	All targets in OG5_127599
Schistosoma japonicum	cGMP-dependent protein kinase, isozyme 1, putative	Get druggable targets OG5_127599	All targets in OG5_127599

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	TK protein kinase	0.0044	0.0184	0.016
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0048	0.0211	0.0211
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0039	0.0151	0.0151
Brugia malayi	Fibronectin type III domain containing protein	0.0018	0.0025	0.0025
Schistosoma mansoni	nephrin	0.0018	0.0025	0.0025
Echinococcus granulosus	c-Jun N-terminal kinases	0.0811	0.492	0.492
Brugia malayi	Egg laying defective protein 4	0.0061	0.0292	0.0292
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0653	0.3942	0.3942
Echinococcus granulosus	twitchin	0.002	0.0038	0.0038
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0048	0.0211	0.0211
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0044	0.0184	0.0184
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0018	0.0025	0.0025
Echinococcus granulosus	e3 ubiquitin protein ligase siah1	0.1635	1	1
Mycobacterium ulcerans	hypothetical protein	0.0059	0.028	0.5
Schistosoma mansoni	tyrosine kinase	0.0048	0.0211	0.0211
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0048	0.0211	0.0211
Loa Loa (eye worm)	hypothetical protein	0.1635	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0811	0.492	0.492
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0048	0.0211	0.0211
Echinococcus multilocularis	neuroglian	0.0018	0.0025	0.0025
Loa Loa (eye worm)	TK protein kinase	0.004	0.0157	0.0132
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0061	0.0292	0.0292
Brugia malayi	hypothetical protein	0.0018	0.0025	0.0025
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0061	0.0292	0.0268
Brugia malayi	Protein kinase domain containing protein	0.0137	0.0758	0.0758
Brugia malayi	SRC-1	0.0048	0.0211	0.0211
Echinococcus multilocularis	tyrosine protein kinase HCK	0.004	0.0157	0.0157
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0061	0.0292	0.5
Schistosoma mansoni	tyrosine kinase	0.0048	0.0211	0.0211
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0048	0.0211	0.0211
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0024	0.0058	0.0058
Loa Loa (eye worm)	SRC-1	0.0048	0.0211	0.0186
Plasmodium falciparum	cGMP-dependent protein kinase	0.0061	0.0292	0.5
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0811	0.492	0.492
Echinococcus multilocularis	Immunoglobulin	0.0018	0.0025	0.0025
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0048	0.0211	0.0211
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0018	0.0025	0.0025
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0048	0.0211	0.0211
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0018	0.0025	0.0025
Brugia malayi	protein-tyrosine kinase	0.0044	0.0184	0.0184
Schistosoma mansoni	serine/threonine protein kinase	0.0061	0.0292	0.0292
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0024	0.0058	0.0033
Echinococcus granulosus	Immunoglobulin	0.0018	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0746	0.0722
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0044	0.0184	0.0184
Echinococcus granulosus	tyrosine protein kinase Blk	0.0044	0.0184	0.0184
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0048	0.0211	0.0211
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0044	0.0184	0.0184
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0048	0.0211	0.0211
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0061	0.0292	0.0292
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0039	0.0151	0.0151
Echinococcus granulosus	cGMP dependent protein kinase	0.0061	0.0292	0.0292
Echinococcus granulosus	tyrosine protein kinase Lyn	0.005	0.0223	0.0223
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0048	0.0211	0.0211
Echinococcus multilocularis	e3 ubiquitin protein ligase siah1	0.1635	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0061	0.0292	0.0292
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0048	0.0211	0.0211
Schistosoma mansoni	ubiquitin ligase sina (ec 6.3.2.-) (seven in absentia homolog)(smsina)	0.1635	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0048	0.0211	0.0211
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0061	0.0292	0.0292
Echinococcus multilocularis	roundabout 2	0.0018	0.0025	0.0025
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0048	0.0211	0.0211
Brugia malayi	Stress-activated protein kinase jnk-1	0.0811	0.492	0.492
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0811	0.492	0.4908
Echinococcus multilocularis	expressed conserved protein	0.0061	0.0292	0.0292
Echinococcus granulosus	tyrosine kinase	0.0044	0.0184	0.0184
Schistosoma mansoni	cell adhesion molecule	0.0018	0.0025	0.0025
Echinococcus granulosus	defective proboscis extension response	0.0018	0.0025	0.0025
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0044	0.0184	0.0184
Entamoeba histolytica	protein kinase, putative	0.004	0.0157	0.5
Echinococcus granulosus	roundabout 2	0.0018	0.0025	0.0025
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0048	0.0211	0.0211
Echinococcus multilocularis	Immunoglobulin	0.0018	0.0025	0.0025
Echinococcus granulosus	tyrosine protein kinase HCK	0.004	0.0157	0.0157
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0048	0.0211	0.0211
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0018	0.0025	0.0025
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0018	0.0025	0.0025
Schistosoma mansoni	vesicular amine transporter	0.0018	0.0025	0.0025
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0048	0.0211	0.0211
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0061	0.0292	0.0292
Echinococcus granulosus	neuroglian	0.0018	0.0025	0.0025

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	< 50 %	Anticoccidial activity (percent reduction in oocyst production) against Eimeria tenella in white leghorn chickens at 100 ppm	ChEMBL.	15922595
Activity (functional)	< 50 %	Anticoccidial activity (percent reduction in oocyst production) against Eimeria acervulina in white leghorn chickens at 100 ppm	ChEMBL.	15922595
IC50 (binding)	= 1.2 nM	In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase	ChEMBL.	15922595
IC50 (binding)	= 1.2 nM	In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase	ChEMBL.	15922595

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: CHEMBL192256

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 336432