Detailed information for compound 32832

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.447 | Formula: C20H27N3O3
  • H donors: 1 H acceptors: 1 LogP: 2.25 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN1CC2(OC1=O)CCN(CC2)CCc1c[nH]c2c1cccc2
  • InChi: 1S/C20H27N3O3/c1-25-13-12-23-15-20(26-19(23)24)7-10-22(11-8-20)9-6-16-14-21-18-5-3-2-4-17(16)18/h2-5,14,21H,6-13,15H2,1H3
  • InChiKey: DKFCRYXWDNNUNB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0386 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0247 0.0247
Trichomonas vaginalis CMGC family protein kinase 0.0386 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0247 0.5
Brugia malayi Melibiase family protein 0.0067 0.1526 0.1526
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0247 0.0247
Brugia malayi hypothetical protein 0.0299 0.7676 0.7676
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0533 0.0533
Echinococcus multilocularis mitogen activated protein kinase 0.0386 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0247 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.0247 0.0247
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0247 0.0247
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0386 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2407 0.2407
Toxoplasma gondii Alpha-galactosidase 0.0014 0.0136 0.0136
Brugia malayi Pre-SET motif family protein 0.0029 0.0533 0.0533
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0247 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0504 0.0504
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.2407 0.2407
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.1526 0.1526
Onchocerca volvulus 0.0231 0.588 0.7486
Trichomonas vaginalis CMGC family protein kinase 0.0386 1 1
Onchocerca volvulus 0.0299 0.7676 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0386 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0386 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0247 0.0247
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0533 0.0533
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0386 1 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0533 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0386 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0533 0.0533
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0533 0.0533
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0533 0.0533
Schistosoma mansoni ap endonuclease 0.0018 0.0247 0.0247
Trichomonas vaginalis set domain proteins, putative 0.0231 0.588 0.5776
Schistosoma mansoni serine/threonine protein kinase 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.7676 0.7676
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.2407 0.2407
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.1526 0.1311
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0014 0.0136 0.0136
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0386 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0247 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0247 0.5
Trypanosoma brucei protein kinase, putative 0.0386 1 1
Toxoplasma gondii melibiase subfamily protein 0.01 0.2407 0.2407
Echinococcus multilocularis mitogen activated protein kinase 3 0.0386 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0247 0.4644
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2407 0.2407
Echinococcus granulosus mitogen activated protein kinase 0.0386 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0029 0.0533 0.0533
Giardia lamblia Kinase, CMGC MAPK 0.0386 1 1
Brugia malayi Pre-SET motif family protein 0.0203 0.5137 0.5137
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0247 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0247 0.0247
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2407 0.2407
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0386 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0386 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.1526 0.1526
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0247 0.0247
Trichomonas vaginalis CMGC family protein kinase 0.0386 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2407 0.2407
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.2407 0.2407
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0533 0.0533
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0386 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0533 0.0533
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0533 0.0533
Toxoplasma gondii exonuclease III APE 0.0018 0.0247 0.0247
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.5137 0.5137
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0067 0.1526 0.1526
Trichomonas vaginalis CMGC family protein kinase 0.0386 1 1

Activities

Activity type Activity value Assay description Source Reference
Decrease in blood pressure (functional) NA 0 % Antihypertensive activity as percentage fall in systolic blood pressure in spontaneously hypertensive rats after a period of 2 h for a dose of 50 mg/kg ChEMBL. 7310808
Decrease in blood pressure (functional) NA 0 % Antihypertensive activity as percentage fall in systolic blood pressure in spontaneously hypertensive rats after a period of 3 h for a dose of 50 mg/kg ChEMBL. 7310808
Decrease in blood pressure (functional) NA 0 % Antihypertensive activity as percentage fall in systolic blood pressure in spontaneously hypertensive rats after a period of 4 h for a dose of 50 mg/kg ChEMBL. 7310808
Decrease in blood pressure (functional) = 21 % Antihypertensive activity as percentage fall in systolic blood pressure in spontaneously hypertensive rats after a period of 1 h for a dose of 50 mg/kg ChEMBL. 7310808
logD (ADMET) = 0 1-Octanol distribution coefficient in spontaneously hypertensive rats for a dose of 50 mg/kg po; No data ChEMBL. 7310808

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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