Detailed information for compound 1037265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.889 | Formula: C20H29ClN3O4P
  • H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOP(=O)(C(c1ccc(cc1)O)N1CCN(CC1)c1ccccn1)OCC.Cl
  • InChi: 1S/C20H28N3O4P.ClH/c1-3-26-28(25,27-4-2)20(17-8-10-18(24)11-9-17)23-15-13-22(14-16-23)19-7-5-6-12-21-19;/h5-12,20,24H,3-4,13-16H2,1-2H3;1H
  • InChiKey: HYUAPRCZSQEXEU-UHFFFAOYSA-N  


Substructure search Similarity search

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
Brugia malayi MH1 domain containing protein 0.0004 0.0024 0.0011
Toxoplasma gondii exonuclease III APE 0.002 0.0659 0.0646
Brugia malayi MH2 domain containing protein 0.0008 0.0166 0.0153
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0659 0.0646
Loa Loa (eye worm) nuclear factor I 0.0004 0.0024 0.0011
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0253 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0659 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.013 0.013
Schistosoma mansoni smad1 5 8 and 0.0008 0.0166 0.0153
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0253 1 1
Schistosoma mansoni smad 0.0008 0.0166 0.0153
Loa Loa (eye worm) hypothetical protein 0.016 0.6275 0.627
Brugia malayi MH1 domain containing protein 0.0004 0.0024 0.0011
Echinococcus granulosus cpg binding protein 0.0033 0.1156 0.1144
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0004 0.0013 0.0013
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0166 0.0153
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.013 0.013
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0166 0.0153
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.1085 0.1073
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0253 1 1
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0004 0.0013 0.0013
Schistosoma mansoni ap endonuclease 0.002 0.0659 0.0646
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0659 0.0659
Brugia malayi Muscleblind-like protein 0.016 0.6275 0.627
Schistosoma mansoni smad1 5 8 and 0.0008 0.0166 0.0153
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0253 1 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0253 1 1
Brugia malayi MH1 domain containing protein 0.0008 0.0166 0.0153
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0027 0.0014
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0253 1 1
Echinococcus multilocularis cpg binding protein 0.0033 0.1156 0.1144
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0253 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0659 0.0646
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0659 0.0646
Brugia malayi Smad1 0.0008 0.0166 0.0153
Brugia malayi MH1 domain containing protein 0.0008 0.0166 0.0153
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0253 1 1
Echinococcus multilocularis Smad4 0.0008 0.0166 0.0153
Schistosoma mansoni Smad4 0.0008 0.0166 0.0153
Loa Loa (eye worm) histone methyltransferase 0.001 0.0232 0.0219
Onchocerca volvulus 0.0031 0.1085 1
Brugia malayi MH2 domain containing protein 0.0116 0.4484 0.4477
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0004 0.0013 0.0013
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0659 0.0646
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0253 1 1
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0004 0.0013 0.0013
Echinococcus granulosus Smad4 0.0008 0.0166 0.0153
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.013 0.013
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0253 1 1
Echinococcus multilocularis muscleblind protein 0.016 0.6275 0.627
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0166 0.0153
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0659 0.0659
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0013 0.0013
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.016 0.6275 0.627
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.013 0.013
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.013 0.013
Echinococcus multilocularis geminin 0.0182 0.7138 0.7134
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0004 0.0013 0.0013
Echinococcus granulosus geminin 0.0182 0.7138 0.7134
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0659 0.0646
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0659 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0659 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0232 0.0219
Echinococcus granulosus muscleblind protein 0.016 0.6275 0.627
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0253 1 1
Schistosoma mansoni cpg binding protein 0.0033 0.1156 0.1144
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0157 0.0144
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0659 0.0646
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0253 1 1
Trichomonas vaginalis helicase, putative 0.0007 0.013 0.013
Echinococcus multilocularis muscleblind protein 1 0.016 0.6275 0.627
Loa Loa (eye worm) Smad1 0.0008 0.0166 0.0153
Brugia malayi CXXC zinc finger family protein 0.0031 0.1085 0.1073
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0659 0.0646
Echinococcus multilocularis smad 0.0008 0.0166 0.0153
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0659 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0166 0.0153
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4484 0.4477
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0253 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0253 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0157 0.0144
Loa Loa (eye worm) hypothetical protein 0.0004 0.0024 0.0011
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0013 0.0013
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0166 0.0153
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0166 0.0153
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.013 0.013
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.219 0.218
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4484 0.4477
Schistosoma mansoni cpg binding protein 0.0031 0.1085 0.1073
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.013 0.013
Schistosoma mansoni hypothetical protein 0.0182 0.7138 0.7134
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0227 0.0214
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0157 0.0144
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0659 0.0646
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0013 0.0013
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0157 0.0144
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0157 0.0144
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0232 0.0219
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.013 0.013
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0253 1 1
Brugia malayi MH2 domain containing protein 0.0008 0.0166 0.0153
Schistosoma mansoni cpg binding protein 0.0033 0.1156 0.1144
Schistosoma mansoni ap endonuclease 0.002 0.0659 0.0646
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0659 0.0646
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0659 0.0646
Echinococcus granulosus smad 0.0008 0.0166 0.0153
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0659 0.0646
Schistosoma mansoni smad1 5 8 and 0.0008 0.0166 0.0153
Trichomonas vaginalis Phospholipase C precursor, putative 0.0004 0.0013 0.0013
Schistosoma mansoni hypothetical protein 0.0182 0.7138 0.7134
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0253 1 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0166 0.0153
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.013 0.013
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0659 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.247 0.246

Activities

Activity type Activity value Assay description Source Reference
Contraction (functional) % Agonism of Muscarinic acetylcholine receptor M3 was determined as maximal contraction rate of isolated guinea pig ileum ChEMBL. 15149637
Relaxation (functional) = 10 % Agonism of endothelin A receptor was determined as maximal rate of vascular endothelium-dependent relaxation at the concentration of 10E-5 M/L; 0-10% ChEMBL. 15149637

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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