Detailed information for compound 26782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.461 | Formula: C23H25N3O6
  • H donors: 4 H acceptors: 3 LogP: 2.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CNC(=O)[C@H]1N[C@H](c2cc(OC)c(c(c2)OC)O)c2c(C1)c1ccccc1[nH]2
  • InChi: 1S/C23H25N3O6/c1-30-17-8-12(9-18(31-2)22(17)28)20-21-14(13-6-4-5-7-15(13)25-21)10-16(26-20)23(29)24-11-19(27)32-3/h4-9,16,20,25-26,28H,10-11H2,1-3H3,(H,24,29)/t16-,20+/m0/s1
  • InChiKey: PBLXFTABFWTAHD-OXJNMPFZSA-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
Loa Loa (eye worm) hypothetical protein 0.003 0.0225 0.0225
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0006
Echinococcus multilocularis follistatin 0.0021 0.0006 0.0253
Brugia malayi hypothetical protein 0.003 0.0225 0.0225
Loa Loa (eye worm) hypothetical protein 0.003 0.0225 0.0225
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0021 0.0006 0.0006
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Echinococcus multilocularis expressed protein 0.0021 0.0006 0.0253
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0457 1 1
Brugia malayi SPARC precursor 0.0021 0.0006 0.0006
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0021 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0006
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0021 0.0006 0.0253
Brugia malayi sodium-independent organic anion transporter family protein 0.003 0.0225 0.0225
Brugia malayi sodium-independent organic anion transporter family protein 0.003 0.0225 0.0225
Brugia malayi sodium-independent organic anion transporter family protein 0.003 0.0225 0.0225
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0 0.5
Echinococcus multilocularis Solute carrier organic anion transporter family 0.003 0.0225 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0021 0.0006 0.0006
Echinococcus granulosus Solute carrier organic anion transporter family 0.003 0.0225 1
Onchocerca volvulus 0.003 0.0225 0.0219
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0021 0.0006 0.0253
Loa Loa (eye worm) hypothetical protein 0.003 0.0225 0.0225
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0021 0.0006 0.0253
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Loa Loa (eye worm) sodium-independent organic anion transporter 0.003 0.0225 0.0225
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0006
Schistosoma mansoni follistatin 0.0021 0.0006 0.0253
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Onchocerca volvulus 0.003 0.0225 0.0219
Schistosoma mansoni agrin 0.0021 0.0006 0.0253
Loa Loa (eye worm) hypothetical protein 0.003 0.0225 0.0225
Onchocerca volvulus 0.003 0.0225 0.0219
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0021 0.0006 0.0006
Echinococcus granulosus organic anion transporting polypeptide 30B 0.003 0.0225 1
Onchocerca volvulus Putative organic anion transporter 0.003 0.0225 0.0219
Onchocerca volvulus 0.003 0.0225 0.0219
Trypanosoma cruzi MFS transporter, putative 0.003 0.0225 1
Toxoplasma gondii protease inhibitor PI2 0.0021 0.0006 0.0253
Echinococcus granulosus follistatin 0.0021 0.0006 0.0253
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0 0.5
Loa Loa (eye worm) agrin synaptic family protein 0.0021 0.0006 0.0006
Onchocerca volvulus Putative organic anion transporter 0.003 0.0225 0.0219
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0021 0.0006 0.0006
Toxoplasma gondii transporter, major facilitator family protein 0.003 0.0225 1
Brugia malayi secreted modular calcium-binding protein 1 0.0021 0.0006 0.0006
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0021 0.0006 0.0253
Echinococcus multilocularis agrin 0.0021 0.0006 0.0253
Loa Loa (eye worm) hypothetical protein 0.003 0.0225 0.0225
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0006
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Schistosoma mansoni organic anion transporter 0.003 0.0225 1
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.003 0.0225 1
Echinococcus granulosus agrin 0.0021 0.0006 0.0253
Brugia malayi hypothetical protein 0.003 0.0225 0.0225
Onchocerca volvulus 0.003 0.0225 0.0219
Onchocerca volvulus Putative organic anion transporter 0.0457 1 1
Schistosoma mansoni organic anion transporter 0.003 0.0225 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0225 0.0225

Activities

Activity type Activity value Assay description Source Reference
Cell survival (functional) = 88.8 % In vitro cell growth inhibition of PC3 cell line determined using non-radioactive cell proliferation assay at a dose of 100 uM ChEMBL. 11392530
Cell survival (functional) = 88.8 % In vitro cell growth inhibition of PC3 cell line determined using non-radioactive cell proliferation assay at a dose of 100 uM ChEMBL. 11392530
Cell survival (functional) = 99.7 % In vitro cell growth inhibition of PC3 cell line determined using non-radioactive cell proliferation assay at a dose of 10 uM ChEMBL. 11392530
Cell survival (functional) = 99.7 % In vitro cell growth inhibition of PC3 cell line determined using non-radioactive cell proliferation assay at a dose of 10 uM ChEMBL. 11392530
Cell survival (functional) > 100 % In vitro cell growth inhibition of H520 cell line determined using non-radioactive cell proliferation assay at a dose of 10 uM ChEMBL. 11392530
Cell survival (functional) > 100 % In vitro cell growth inhibition of H520 cell line determined using non-radioactive cell proliferation assay at a dose of 50 uM ChEMBL. 11392530
Cell survival (functional) > 100 % In vitro cell growth inhibition of H520 cell line determined using Non-Radioactive Cell Proliferation Assay at a dose of 100 uM ChEMBL. 11392530
Cell survival (functional) > 100 % In vitro cell growth inhibition of PC3 cell line determined using Non-Radioactive Cell Proliferation Assay at a dose of 50 uM ChEMBL. 11392530
Cell survival (functional) > 100 % In vitro cell growth inhibition of PC3 cell line determined using Non-Radioactive Cell Proliferation Assay at a dose of 50 uM ChEMBL. 11392530
DNA relaxation (functional) 0 Inhibition of topo II-mediated DNA relaxation measured by topo II-mediated DNA relaxation assay ChEMBL. 11392530

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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