Detailed information for compound 956553

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.523 | Formula: C23H30N6O3
  • H donors: 3 H acceptors: 3 LogP: 2.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)[C@H](Nc1[nH]c(=O)c2c(n1)n(nc2)C1CCCC1)CC(C)C
  • InChi: 1S/C23H30N6O3/c1-14(2)12-19(22(31)25-15-8-10-17(32-3)11-9-15)26-23-27-20-18(21(30)28-23)13-24-29(20)16-6-4-5-7-16/h8-11,13-14,16,19H,4-7,12H2,1-3H3,(H,25,31)(H2,26,27,28,30)/t19-/m1/s1
  • InChiKey: BZWQRKOJTRFTAR-LJQANCHMSA-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
Homo sapiens phosphodiesterase 9A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis 3'5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium yoelii cGMP phosphodiesterase A4, putative Get druggable targets OG5_130344 All targets in OG5_130344
Schistosoma japonicum ko:K06927 endoribonuclease, putative Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium knowlesi 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium yoelii asparagine-rich protein Get druggable targets OG5_130344 All targets in OG5_130344
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic Get druggable targets OG5_130344 All targets in OG5_130344
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic Get druggable targets OG5_130344 All targets in OG5_130344
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium berghei 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Neospora caninum hypothetical protein Get druggable targets OG5_130344 All targets in OG5_130344
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_130344 All targets in OG5_130344
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_130344 All targets in OG5_130344
Schistosoma japonicum High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, putative Get druggable targets OG5_130344 All targets in OG5_130344
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
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0175 0.3915 0.3825
Entamoeba histolytica unconventional myosin IB 0.0137 0.2846 0.2846
Entamoeba histolytica hypothetical protein 0.0137 0.2846 0.2846
Brugia malayi Sex muscle abnormal protein 5 0.0167 0.368 0.3587
Entamoeba histolytica protein kinase, putative 0.0396 1 1
Trypanosoma cruzi aurora B kinase, putative 0.0396 1 1
Loa Loa (eye worm) protein kinase C and casein kinase substrate in neurons protein 2 0.0137 0.2846 0.2741
Echinococcus multilocularis intersectin 2 0.0137 0.2846 0.2741
Brugia malayi Variant SH3 domain containing protein 0.0167 0.368 0.3587
Entamoeba histolytica hypothetical protein, conserved 0.0137 0.2846 0.2846
Schistosoma mansoni dynamin-associated protein 0.0137 0.2846 0.2741
Loa Loa (eye worm) thyroid receptor interactor 0.0137 0.2846 0.2741
Brugia malayi Variant SH3 domain containing protein 0.0137 0.2846 0.2741
Schistosoma mansoni dreadlocks/dock 0.0137 0.2846 0.2741
Entamoeba histolytica hypothetical protein 0.0137 0.2846 0.2846
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0175 0.3915 0.3825
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0039 0.0145 0.0145
Onchocerca volvulus 0.0137 0.2846 0.968
Echinococcus granulosus epidermal growth factor receptor kinase 0.0137 0.2846 0.2741
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0175 0.3915 0.3825
Echinococcus multilocularis arf GAP with SH3 domain, ANK repeat and PH 0.0137 0.2846 0.2741
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0396 1 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0396 1 0.5
Echinococcus granulosus src region 0.0137 0.2846 0.2741
Loa Loa (eye worm) AUR protein kinase 0.0396 1 1
Entamoeba histolytica BAR/SH3 domain containing protein 0.0137 0.2846 0.2846
Schistosoma mansoni tyrosine kinase 0.0175 0.3915 0.3825
Leishmania major protein kinase, putative 0.0396 1 1
Onchocerca volvulus 0.0137 0.2846 0.968
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0175 0.3915 0.3825
Echinococcus multilocularis hematopoietic lineage cell specific protein 0.0137 0.2846 0.2741
Brugia malayi Variant SH3 domain containing protein 0.0137 0.2846 0.2741
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0175 0.3915 0.3825
Loa Loa (eye worm) AUR protein kinase 0.0396 1 1
Entamoeba histolytica hypothetical protein 0.0137 0.2846 0.2846
Echinococcus multilocularis c src tyrosine kinase 0.0175 0.3915 0.3825
Echinococcus multilocularis epidermal growth factor receptor kinase 0.0137 0.2846 0.2741
Entamoeba histolytica hypothetical protein, conserved 0.0137 0.2846 0.2846
Brugia malayi Variant SH3 domain containing protein 0.0137 0.2846 0.2741
Schistosoma mansoni C-fyn 0.0137 0.2846 0.2741
Brugia malayi serine/threonine-protein kinase 6 0.0396 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0145 0.308 0.2979
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0137 0.2846 0.2741
Schistosoma mansoni tyrosine kinase 0.0175 0.3915 0.3825
Echinococcus multilocularis expressed protein 0.0137 0.2846 0.2741
Echinococcus multilocularis Spectrin alpha actinin 0.0137 0.2846 0.2741
Onchocerca volvulus 0.014 0.2935 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0175 0.3915 0.3825
Echinococcus granulosus tyrosine protein kinase Fyn 0.0175 0.3915 0.3825
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0145 0.3066 0.2964
Schistosoma mansoni growth factor receptor-bound protein 0.0167 0.368 0.3587
Schistosoma mansoni growth factor receptor-bound protein 0.0167 0.368 0.3587
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Loa Loa (eye worm) guanylate kinase 0.0137 0.2846 0.2741
Echinococcus multilocularis NCK adaptor protein 0.0167 0.368 0.3587
Echinococcus granulosus arf GAP with SH3 domain ANK repeat and PH 0.0137 0.2846 0.2741
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0167 0.368 0.3587
Echinococcus granulosus aurora kinase A 0.0396 1 1
Schistosoma mansoni hypothetical protein 0.0137 0.2846 0.2741
Echinococcus multilocularis growth factor receptor bound protein 2 0.0167 0.368 0.3587
Echinococcus granulosus tyrosine protein kinase Fyn 0.0175 0.3915 0.3825
Entamoeba histolytica hypothetical protein 0.0137 0.2846 0.2846
Entamoeba histolytica hypothetical protein 0.0137 0.2846 0.2846
Echinococcus granulosus rho guanine nucleotide exchange factor 7 0.0137 0.2846 0.2741
Entamoeba histolytica protein kinase , putative 0.0396 1 1
Echinococcus granulosus endophilin A3 0.0137 0.2846 0.2741
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Entamoeba histolytica hypothetical protein 0.0137 0.2846 0.2846
Brugia malayi Variant SH3 domain containing protein 0.0167 0.368 0.3587
Echinococcus granulosus tyrosine protein kinase Lyn 0.0179 0.4004 0.3916
Echinococcus granulosus expressed protein 0.0137 0.2846 0.2741
Entamoeba histolytica protein kinase domain containing protein 0.0396 1 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0145 0.3066 0.2964
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0175 0.3915 0.3825
Schistosoma mansoni serine/threonine protein kinase 0.0396 1 1
Echinococcus granulosus nostrin 0.0137 0.2846 0.2741
Echinococcus granulosus tyrosine protein kinase Src42A 0.0175 0.3915 0.3825
Echinococcus granulosus Spectrin alpha actinin 0.0137 0.2846 0.2741
Brugia malayi Spectrin alpha chain 0.0137 0.2846 0.2741
Schistosoma mansoni sorbin 0.0137 0.2846 0.2741
Echinococcus granulosus slit robo rho gtpase activating protein 1 0.0137 0.2846 0.2741
Echinococcus multilocularis slit robo rho gtpase activating protein 1 0.0137 0.2846 0.2741
Echinococcus granulosus NCK adaptor protein 0.0167 0.368 0.3587
Loa Loa (eye worm) protein-tyrosine kinase 0.0137 0.2846 0.2741
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0175 0.3915 0.3825
Brugia malayi Src substrate cortactin 0.0137 0.2846 0.2741
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0175 0.3915 0.3825
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0167 0.368 0.3587
Brugia malayi Fes/CIP4 homology domain containing protein 0.0137 0.2846 0.2741
Schistosoma mansoni tyrosine kinase 0.0175 0.3915 0.3825
Echinococcus granulosus hematopoietic lineage cell specific protein 0.0137 0.2846 0.2741
Schistosoma mansoni nck2/grb4 0.0167 0.368 0.3587
Schistosoma mansoni cell polarity protein 0.0137 0.2846 0.2741
Trypanosoma brucei aurora B kinase 0.0396 1 1
Entamoeba histolytica protein kinase, putative 0.0396 1 1
Echinococcus multilocularis nostrin 0.0137 0.2846 0.2741
Brugia malayi Variant SH3 domain containing protein 0.0137 0.2846 0.2741
Schistosoma mansoni hypothetical protein 0.0137 0.2846 0.2741
Echinococcus multilocularis aurora kinase A 0.0396 1 1
Schistosoma mansoni sorting nexin 0.0137 0.2846 0.2741
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Echinococcus granulosus breast cancer anti estrogen resistance protein 0.0137 0.2846 0.2741
Echinococcus granulosus fch and double sh3 domains protein 2 0.0137 0.2846 0.2741
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0167 0.368 0.3587
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Onchocerca volvulus 0.0137 0.2846 0.968
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0396 1 1
Schistosoma mansoni adapter molecule crk 0.0167 0.368 0.3587
Echinococcus granulosus tyrosine protein kinase Src64B 0.0175 0.3915 0.3825
Entamoeba histolytica protein kinase, putative 0.0137 0.2846 0.2846
Brugia malayi Tyrosine-protein kinase abl-1 0.0175 0.3915 0.3825
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0175 0.3915 0.3825
Onchocerca volvulus Putative cortactin 0.0137 0.2846 0.968
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Schistosoma mansoni eps8-related protein 0.0137 0.2846 0.2741
Brugia malayi Peripheral plasma membrane protein CASK 0.0137 0.2846 0.2741
Echinococcus multilocularis rho guanine nucleotide exchange factor 7 0.0137 0.2846 0.2741
Loa Loa (eye worm) AUR protein kinase 0.0396 1 1
Schistosoma mansoni protein kinase 0.0396 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.368 0.3587
Schistosoma mansoni tyrosine kinase 0.0175 0.3915 0.3825
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Brugia malayi SH3 domain containing protein 0.0137 0.2846 0.2741
Schistosoma mansoni sh3-containing grb2-like protein 1 (endophilin II) 0.0137 0.2846 0.2741
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0175 0.3915 0.3825
Schistosoma mansoni Dab2-interacting protein-like 0.0137 0.2846 0.2741
Schistosoma mansoni apoptosis stimulating of P53 0.0137 0.2846 0.2741
Schistosoma mansoni formin binding protein and related proteins 0.0137 0.2846 0.2741
Plasmodium falciparum serine/threonine protein kinase, putative 0.0396 1 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0145 0.3066 0.2964
Loa Loa (eye worm) SRC-1 0.0175 0.3915 0.3825
Loa Loa (eye worm) p53BP2 0.0137 0.2846 0.2741
Onchocerca volvulus LIM and SH3 domain protein homolog 0.0137 0.2846 0.968
Echinococcus granulosus tyrosine protein kinase Fyn 0.0175 0.3915 0.3825
Brugia malayi protein-tyrosine kinase 0.0137 0.2846 0.2741
Brugia malayi serine/threonine kinase 12 0.0396 1 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0396 1 1
Brugia malayi SRC-1 0.0175 0.3915 0.3825
Echinococcus multilocularis breast cancer anti estrogen resistance protein 0.0137 0.2846 0.2741
Echinococcus multilocularis tyrosine protein kinase Abl 0.0175 0.3915 0.3825
Onchocerca volvulus 0.0137 0.2846 0.968
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0396 1 1
Giardia lamblia Aurora kinase 0.0396 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Echinococcus granulosus c src tyrosine kinase 0.0175 0.3915 0.3825
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0396 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0175 0.3915 0.3825
Schistosoma mansoni signal transducing adapter molecule (stam) 0.0137 0.2846 0.2741
Echinococcus multilocularis fch and double sh3 domains protein 2 0.0137 0.2846 0.2741
Echinococcus multilocularis endophilin A3 0.0137 0.2846 0.2741
Toxoplasma gondii aurora kinase 0.0396 1 1
Entamoeba histolytica hypothetical protein 0.0137 0.2846 0.2846
Loa Loa (eye worm) hypothetical protein 0.0137 0.2846 0.2741
Brugia malayi Variant SH3 domain containing protein 0.0137 0.2846 0.2741
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0175 0.3915 0.3825
Echinococcus granulosus intersectin 2 0.0137 0.2846 0.2741
Schistosoma mansoni slit-robo rho gtpase activating protein 0.0137 0.2846 0.2741
Echinococcus granulosus growth factor receptor bound protein 2 0.0167 0.368 0.3587
Schistosoma mansoni run and tbc1 domain containing 0.0137 0.2846 0.2741
Brugia malayi Variant SH3 domain containing protein 0.0137 0.2846 0.2741
Brugia malayi Myosin tail family protein 0.0137 0.2846 0.2741
Entamoeba histolytica BAR/SH3 domain containing protein 0.0137 0.2846 0.2846
Echinococcus multilocularis transfer RNA-Ala 0.0137 0.2846 0.2741
Brugia malayi Guanylate kinase family protein 0.0137 0.2846 0.2741
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0175 0.3915 0.3825
Entamoeba histolytica hypothetical protein 0.0137 0.2846 0.2846
Schistosoma mansoni development and differentiation-enhancing factor ddef 0.0137 0.2846 0.2741

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.1 nM Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis ChEMBL. 25432025

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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