Detailed information for compound 441748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.641 | Formula: C32H32FN7O
  • H donors: 1 H acceptors: 4 LogP: 5.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CC(=O)N1CCC1)Cc1ccn2c(c1)nc(c2c1ccnc(n1)N[C@H](c1ccccc1)C)c1ccc(cc1)F
  • InChi: 1S/C32H32FN7O/c1-22(24-7-4-3-5-8-24)35-32-34-15-13-27(36-32)31-30(25-9-11-26(33)12-10-25)37-28-19-23(14-18-40(28)31)20-38(2)21-29(41)39-16-6-17-39/h3-5,7-15,18-19,22H,6,16-17,20-21H2,1-2H3,(H,34,35,36)/t22-/m0/s1
  • InChiKey: RPUUXZTVZUWVFM-QFIPXVFZSA-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
Plasmodium falciparum cGMP-dependent protein kinase 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 mansoni serine/threonine 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
Echinococcus granulosus 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
Schistosoma japonicum cGMP-dependent protein kinase, isozyme 1, 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
Toxoplasma gondii protein kinase G AGC kinase family member PKG Get druggable targets OG5_127599 All targets in OG5_127599
Schistosoma japonicum expressed 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
Echinococcus multilocularis cGMP dependent protein kinase 1 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
Echinococcus multilocularis expressed conserved 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
Plasmodium knowlesi cGMP-dependent protein kinase, 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 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
Echinococcus granulosus cGMP dependent protein kinase 1 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
Loa Loa (eye worm) AGC/PKG 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
Theileria parva cGMP-dependent protein kinase, 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
Cryptosporidium hominis 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
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 cGMP dependent protein kinase 0.006 0.6896 0.6896
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0072 1 1
Brugia malayi nuclear receptor RXR 0.0038 0.1071 0.1071
Schistosoma mansoni RAR-like nuclear receptor 0.0072 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0072 1 1
Brugia malayi Egg laying defective protein 4 0.006 0.6896 0.6896
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0072 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0072 1 1
Schistosoma mansoni serine/threonine protein kinase 0.006 0.6896 0.6896
Onchocerca volvulus 0.0072 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0072 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0072 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0038 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0038 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0038 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0038 0.1071 0.1071
Brugia malayi hypothetical protein 0.0038 0.1071 0.1071
Brugia malayi nuclear receptor NHR-88 0.0072 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 1 1
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.006 0.6896 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0072 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0072 1 1
Schistosoma mansoni coup transcription factor 0.0072 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0072 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0072 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0072 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0072 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0072 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0072 1 1
Schistosoma mansoni thyroid hormone receptor 0.0072 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0072 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0072 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0072 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0072 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0072 1 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.006 0.6896 0.6896
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0072 1 1
Schistosoma mansoni thyroid hormone receptor 0.0072 1 1
Brugia malayi steroid hormone receptor 0.0072 1 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.006 0.6896 0.6896
Plasmodium falciparum cGMP-dependent protein kinase 0.006 0.6896 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0072 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0072 1 1
Schistosoma mansoni nuclear hormone receptor 0.0072 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0072 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0072 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0072 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1071 0.1071
Mycobacterium ulcerans hypothetical protein 0.0059 0.6798 0.5
Schistosoma mansoni serine/threonine protein kinase 0.006 0.6896 0.6896
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0072 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0072 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0072 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1071 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0072 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0072 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0072 1 1
Loa Loa (eye worm) AGC/PKG protein kinase 0.006 0.6896 0.6896
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0072 1 1
Brugia malayi nuclear hormone receptor 0.0072 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0072 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0072 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0072 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0038 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0072 1 1
Echinococcus multilocularis expressed conserved protein 0.006 0.6896 0.6896
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0072 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0072 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0072 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0072 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0072 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0072 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0072 1 1
Echinococcus granulosus FTZ F1 alpha 0.0072 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0072 1 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.006 0.6896 0.6896
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0038 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0072 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1071 0.1071
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0072 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0072 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0072 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0038 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0038 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.006 0.6896 0.6896
Loa Loa (eye worm) hypothetical protein 0.0072 1 1
Brugia malayi hypothetical protein 0.0038 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0072 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 50 % Anticoccidal activity against Eimeria tenella infected Chick assessed as reduction in oocyst production at 50 ppm after 7 days ChEMBL. 17475489
Activity (functional) < 50 % Anticoccidal activity against Eimeria acervulina infected Chick assessed as reduction in oocyst production at 50 ppm after 7 days ChEMBL. 17475489
IC50 (binding) = 0.57 nM Inhibition of Et-PKG ChEMBL. 17475489
IC50 (binding) = 0.57 nM Inhibition of Et-PKG ChEMBL. 17475489

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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