Detailed information for compound 1601158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 644.712 | Formula: C39H36N2O7
  • H donors: 2 H acceptors: 4 LogP: 5.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1O[C@@H]2CN3[C@@H](C2)[C@H](OC(=O)c2ccccc2)c2c(C3)cccc2OC/C=C/Cc2c([C@@H]([C@H]1O)NC(=O)c1ccccc1)cccc2
  • InChi: 1S/C39H36N2O7/c42-35-34(40-37(43)26-14-3-1-4-15-26)30-19-8-7-12-25(30)13-9-10-21-46-32-20-11-18-28-23-41-24-29(47-39(35)45)22-31(41)36(33(28)32)48-38(44)27-16-5-2-6-17-27/h1-12,14-20,29,31,34-36,42H,13,21-24H2,(H,40,43)/b10-9+/t29-,31-,34-,35+,36-/m0/s1
  • InChiKey: FXHOZWWSCCJRPU-GOPAMZTCSA-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
Trichomonas vaginalis conserved hypothetical protein 0.0604 0 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.1965 0.2856 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1965 0.2856 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.177 0.2448 0.2448
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.1965 0.2856 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0604 0 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.1965 0.2856 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1965 0.2856 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1965 0.2856 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1965 0.2856 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.1965 0.2856 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1965 0.2856 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1965 0.2856 1
Loa Loa (eye worm) hypothetical protein 0.4764 0.8731 0.9051
Loa Loa (eye worm) hypothetical protein 0.1965 0.2856 0.296
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.5368 1 1
Echinococcus granulosus lysosomal protective protein 0.1965 0.2856 0.2856
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.5368 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Echinococcus granulosus family S10 non peptidase ue S10 family 0.177 0.2448 0.2448
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Loa Loa (eye worm) hypothetical protein 0.52 0.9647 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Echinococcus multilocularis lysosomal protective protein 0.1965 0.2856 0.2856
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1965 0.2856 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0604 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0604 0 0.5
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.1965 0.2856 0.2856

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.1 uM Antiproliferative activity against human A2780 cells after 2 days by alamar blue assay ChEMBL. 22071526

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22071526

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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