Detailed information for compound 336432

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  


Substructure search Similarity search

Network

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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
Loa Loa (eye worm) AGC/PKG protein kinase 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
Brugia malayi Egg laying defective protein 4 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 granulosus cGMP dependent protein kinase 1 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
Echinococcus granulosus cGMP dependent protein kinase 1 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
Plasmodium falciparum cGMP-dependent protein kinase 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
Babesia bovis cGMP dependent protein kinase 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 ko:K07376 protein kinase, cGMP-dependent, 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
Mycobacterium ulcerans hypothetical protein 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
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
Theileria parva cGMP-dependent protein kinase, putative 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
Plasmodium berghei cGMP-dependent 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
Cryptosporidium hominis 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
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 mansoni serine/threonine 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
Schistosoma japonicum expressed protein 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
Obtained from network model

Ranking Plot

Putative Targets List

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

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

Bibliographic References

1 literature reference was collected for this gene.

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