Detailed information for compound 1673054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.417 | Formula: C19H26N2O10
  • H donors: 1 H acceptors: 6 LogP: 4.5 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)OCCCCCOC(=O)/C=C/c1ccc(c(c1)O)OCCCCCO[N+](=O)[O-]
  • InChi: 1S/C19H26N2O10/c22-17-15-16(7-9-18(17)28-11-3-1-5-13-30-20(24)25)8-10-19(23)29-12-4-2-6-14-31-21(26)27/h7-10,15,22H,1-6,11-14H2/b10-8+
  • InChiKey: UMKKQCFWVISMCR-CSKARUKUSA-N  

Network

Hover on a compound node to display the structore

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
Echinococcus granulosus polycomb protein SCMH1 0.0412 0.2828 0.4682
Echinococcus granulosus histone acetyltransferase MYST2 0.0149 0.0769 0.1147
Echinococcus granulosus prolyl endopeptidase 0.0276 0.1761 0.2849
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0508 0.3573 0.5962
Schistosoma mansoni sex comb on midleg homolog 0.0412 0.2828 0.2754
Loa Loa (eye worm) mbt repeat family protein 0.0429 0.2959 0.5001
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0809 0.5924 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0597 0.4271 0.4212
Echinococcus multilocularis SAM and MBT domain containing protein 0.0597 0.4271 0.7161
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0709 0.5147 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0196 0.1141 0.6325
Echinococcus multilocularis prolyl endopeptidase 0.0276 0.1761 0.2849
Loa Loa (eye worm) hypothetical protein 0.0709 0.5147 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0149 0.0769 0.1147
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0276 0.1761 0.1676
Schistosoma mansoni chromobox protein 0.0306 0.1996 0.1914
Toxoplasma gondii prolyl endopeptidase 0.0276 0.1761 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0149 0.0769 0.0674
Schistosoma mansoni jumonji/arid domain-containing protein 0.0144 0.0735 0.064
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0149 0.0769 0.1147
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0809 0.5924 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0276 0.1761 0.1676
Brugia malayi prolyl oligopeptidase family protein 0.0276 0.1761 0.2265
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.011 0.0464 0.5
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0508 0.3573 0.5962
Echinococcus granulosus chromobox protein 2 0.0306 0.1996 0.3253
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0177 0.0991 0.1527
Echinococcus multilocularis lysine specific demethylase 5A 0.012 0.0547 0.0766
Brugia malayi mbt repeat family protein 0.0709 0.5147 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0177 0.0991 0.1527
Echinococcus granulosus lysine specific demethylase 5A 0.0144 0.0735 0.1089
Echinococcus multilocularis polycomb protein SCMH1 0.0412 0.2828 0.4682
Schistosoma mansoni jumonji/arid domain-containing protein 0.0144 0.0735 0.064
Loa Loa (eye worm) hypothetical protein 0.0276 0.1761 0.2265
Schistosoma mansoni hypothetical protein 0.0508 0.3573 0.3507
Trypanosoma cruzi prolyl endopeptidase 0.0276 0.1761 1
Toxoplasma gondii PLU-1 family protein 0.0068 0.014 0.0796
Echinococcus multilocularis chromobox protein 2 0.0306 0.1996 0.3253
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0149 0.0769 0.1147
Brugia malayi jmjC domain containing protein 0.0212 0.1268 0.1139
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.011 0.0464 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0212 0.1268 0.1139
Onchocerca volvulus 0.0468 0.3264 0.4439
Trypanosoma brucei prolyl endopeptidase 0.0276 0.1761 1
Brugia malayi mbt repeat family protein 0.0429 0.2959 0.5001
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0247 0.1535 1
Schistosoma mansoni sex comb on midleg homolog 0.0412 0.2828 0.2754
Echinococcus granulosus SAM and MBT domain containing protein 0.0597 0.4271 0.7161
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0276 0.1761 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.45 uM Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay ChEMBL. 22954735
IC50 (functional) > 50 uM Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay ChEMBL. 22954735

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22954735

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.