Detailed information for compound 1057830

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.768 | Formula: C32H53NO4
  • H donors: 1 H acceptors: 2 LogP: 7.31 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)CCCNC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C(C)(C)C)C
  • InChi: 1S/C32H53NO4/c1-21(20-33-18-8-9-28(34)36-7)25-12-13-26-24-11-10-22-19-23(37-29(35)30(2,3)4)14-16-31(22,5)27(24)15-17-32(25,26)6/h10,21,23-27,33H,8-9,11-20H2,1-7H3/t21-,23+,24+,25-,26+,27+,31+,32-/m1/s1
  • InChiKey: ZAQUBGUMVUMHEM-GTORSBDHSA-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
Loa Loa (eye worm) hypothetical protein 0.0840025 0.93927 0.93927
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0133279 0 0.5
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0133279 0 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0885721 1 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0133279 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0133279 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0133279 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0133279 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0333792 0.266483 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0133279 0 0.5
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0333792 0.266483 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0133279 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0885721 1 1
Leishmania major cAMP-specific phosphodiesterase, putative 0.0333792 0.266483 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.2 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense blood stream form ChEMBL. 19620005
EC50 (functional) = 9.7 uM Antitrypanosomal activity against Trypanosoma cruzi amastigotes ChEMBL. 19620005
EC50 (functional) = 11.3 uM Antitrypanosomal activity against Leishmania donovani amastigotes ChEMBL. 19620005

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 19620005
Trypanosoma brucei gambiense 19620005
Trypanosoma cruzi ChEMBL23 19620005

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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