Detailed information for compound 1047471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.44 | Formula: C21H25N3O5
  • H donors: 1 H acceptors: 3 LogP: 3.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CCN(CC1)/C(=N\O)/c1ccc(nc1Oc1ccc(cc1)OC)C
  • InChi: 1S/C21H25N3O5/c1-14-4-9-18(20(22-14)29-17-7-5-16(27-2)6-8-17)19(23-26)24-12-10-15(11-13-24)21(25)28-3/h4-9,15,26H,10-13H2,1-3H3/b23-19-
  • InChiKey: NVYQQSMDKWMSHS-NMWGTECJSA-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 myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.673 1
Brugia malayi hypothetical protein 0.0035 0.6375 0.6375
Entamoeba histolytica hypothetical protein 0.0035 0.6375 0.9472
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.673 0.673
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.6375 0.6375
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.6375 0.6375
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.5293 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.673 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.673 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.673 1
Loa Loa (eye worm) inositol-1 0.0036 0.673 0.673
Entamoeba histolytica hypothetical protein 0.0035 0.6375 0.9472
Schistosoma mansoni inositol monophosphatase 0.0036 0.673 0.673
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.6375 0.6375
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.673 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.673 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.6375 0.6375
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.673 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.673 0.673
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.673 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.5293 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.673 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.673 1
Entamoeba histolytica hypothetical protein 0.0035 0.6375 0.9472
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.673 0.673
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Brugia malayi Inositol-1 0.0036 0.673 0.673
Entamoeba histolytica hypothetical protein 0.0035 0.6375 0.9472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.673 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -2 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 ChEMBL. No reference

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

No literature references available for this target.

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