Detailed information for compound 331774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.481 | Formula: C24H26FN3O
  • H donors: 2 H acceptors: 2 LogP: 3.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1[nH]c(cc1c1ccncc1)C1CCN(CC1)CC1(O)CC1
  • InChi: 1S/C24H26FN3O/c25-20-3-1-19(2-4-20)23-21(17-5-11-26-12-6-17)15-22(27-23)18-7-13-28(14-8-18)16-24(29)9-10-24/h1-6,11-12,15,18,27,29H,7-10,13-14,16H2
  • InChiKey: PDPQCPGHJKXMNA-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
Echinococcus granulosus cGMP dependent protein kinase 1 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
Toxoplasma gondii protein kinase G AGC kinase family member PKG 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 berghei cGMP-dependent protein kinase 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, isozyme 1, putative 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 ko:K07376 protein kinase, cGMP-dependent, 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
Loa Loa (eye worm) AGC/PKG 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
Schistosoma japonicum cGMP-dependent protein kinase 2, 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 granulosus cGMP dependent protein kinase 1 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
Mycobacterium ulcerans hypothetical 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 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
Echinococcus multilocularis expressed conserved protein 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
Plasmodium yoelii cGMP-dependent protein kinase-related 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
Neospora caninum AGC kinase TgPKG1, putative 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
Schistosoma japonicum expressed protein 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
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
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Loa Loa (eye worm) nuclear hormone receptor 0.003 0.2442 0.2442
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0064 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Brugia malayi nuclear receptor NHR-67 0.003 0.2442 0.2442
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0064 1 1
Schistosoma mansoni thyroid hormone receptor 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Brugia malayi nuclear hormone receptor 0.003 0.2442 0.2442
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Brugia malayi Cytochrome P450 family protein 0.003 0.2293 0.2293
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.3252 0.3252
Echinococcus multilocularis expressed conserved protein 0.006 0.9026 0.8711
Echinococcus multilocularis ecdysone induced protein 78C 0.0064 1 1
Brugia malayi tailless protein 0.003 0.2442 0.2442
Leishmania major cytochrome p450-like protein 0.0019 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0019 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0019 0 0.5
Echinococcus multilocularis cGMP dependent protein kinase 1 0.006 0.9026 0.8711
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0064 1 1
Schistosoma mansoni nuclear hormone receptor 0.0064 1 1
Brugia malayi Nuclear hormone receptor E75 0.003 0.2442 0.2442
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Schistosoma mansoni serine/threonine protein kinase 0.006 0.9026 0.8711
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0064 1 1
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.006 0.9026 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.003 0.2442 0.2442
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0064 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.2293 0.2293
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Brugia malayi orphan nuclear receptor NR2E1 0.003 0.2442 0.2442
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0064 1 1
Brugia malayi nuclear receptor RXR 0.003 0.2442 0.2442
Brugia malayi Nuclear hormone receptor E75 0.003 0.2442 0.2442
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0064 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0064 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0064 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0064 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0064 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0064 1 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.006 0.9026 0.8711
Brugia malayi nuclear hormone receptor 0.0064 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.003 0.2442 0.2442
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0034 0.3252 0.3252
Echinococcus granulosus FTZ F1 alpha 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0064 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0064 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0064 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0064 1 1
Schistosoma mansoni coup transcription factor 0.0064 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0064 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0064 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.3252 0.1071
Schistosoma mansoni serine/threonine protein kinase 0.006 0.9026 0.8711
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Schistosoma mansoni thyroid hormone receptor 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0064 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 1 1
Brugia malayi Egg laying defective protein 4 0.006 0.9026 0.9026
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.3252 0.3252
Brugia malayi hypothetical protein 0.003 0.2442 0.2442
Loa Loa (eye worm) hypothetical protein 0.0034 0.3252 0.3252
Brugia malayi conserved hypotetical protein 0.003 0.2442 0.2442
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0034 0.3252 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0064 1 1
Brugia malayi hypothetical protein 0.003 0.2442 0.2442
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.003 0.2442 0.2442
Brugia malayi nuclear receptor NHR-88 0.003 0.2442 0.2442
Echinococcus granulosus cGMP dependent protein kinase 0.006 0.9026 0.8711
Loa Loa (eye worm) DR-78 0.003 0.2442 0.2442
Loa Loa (eye worm) hypothetical protein 0.0034 0.3252 0.3252
Brugia malayi nuclear receptor NHR-88 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0064 1 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.006 0.9026 0.8711
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Onchocerca volvulus 0.0064 1 1
Brugia malayi hypothetical protein 0.0034 0.3252 0.3252
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0034 0.3252 0.1071
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0064 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0034 0.3252 0.1071
Echinococcus multilocularis cGMP dependent protein kinase 1 0.006 0.9026 0.8711
Brugia malayi hypothetical protein 0.0034 0.3252 0.3252
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0064 1 1
Brugia malayi nuclear receptor RXR 0.0034 0.3252 0.3252
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.3252 0.3252
Onchocerca volvulus Protein ultraspiracle homolog 0.0064 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2442 0.2442
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0064 1 1
Loa Loa (eye worm) AGC/PKG protein kinase 0.006 0.9026 0.9026
Brugia malayi nuclear hormone receptor family member nhr-6 0.003 0.2442 0.2442
Brugia malayi ecdysone receptor 0.003 0.2442 0.2442
Mycobacterium ulcerans hypothetical protein 0.0059 0.8943 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0064 1 1
Trypanosoma brucei cytochrome P450, putative 0.0019 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0064 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.3252 0.3252
Brugia malayi steroid hormone receptor 0.0064 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0064 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0064 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0064 1 1
Plasmodium falciparum cGMP-dependent protein kinase 0.006 0.9026 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.3252 0.3252
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0064 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0064 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0064 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.003 0.2442 0.2442

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) >= 80 % Anticoccidial activity (percent reduction in oocyst production) against Eimeria tenella in white leghorn chickens at 100 ppm ChEMBL. 15922595
Activity (functional) >= 80 % Anticoccidial activity (percent reduction in oocyst production) against Eimeria acervulina in white leghorn chickens at 100 ppm ChEMBL. 15922595
IC50 (binding) = 1.1 nM In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase ChEMBL. 15922595
IC50 (binding) = 1.1 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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