Detailed information for compound 185065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.474 | Formula: C18H34N2O4
  • H donors: 3 H acceptors: 4 LogP: 1.67 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCNC(=O)[C@H](NC(=O)C[C@@H](C(C(=O)C)CC(C)C)O)C)C
  • InChi: 1S/C18H34N2O4/c1-11(2)7-8-19-18(24)13(5)20-17(23)10-16(22)15(14(6)21)9-12(3)4/h11-13,15-16,22H,7-10H2,1-6H3,(H,19,24)(H,20,23)/t13-,15?,16+/m1/s1
  • InChiKey: USRSDLOUCZONOA-BXCKNWRKSA-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
Onchocerca volvulus 0.0288 0.057 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.1114 1 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1114 1 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0499 0.2982 0.2982
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0238 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0499 0.2982 0.2982
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0238 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0288 0.057 0.5
Loa Loa (eye worm) PDE1B protein 0.0499 0.2982 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0238 0 0.5
Echinococcus multilocularis serotonin transporter 0.0288 0.057 0.057
Echinococcus granulosus serotonin transporter 0.0288 0.057 0.057
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0238 0 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0238 0 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.1114 1 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0499 0.2982 0.2558
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1114 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0499 0.2982 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 0.00033 M Inhibition of renin was measured using hog kidney reninand the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH ChEMBL. 6767029
IC50 (binding) > 0.00033 M Inhibition of renin was measured using hog kidney reninand the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH ChEMBL. 6767029
Ki (binding) = 0.00003 M Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe ChEMBL. 6767029
Ki (binding) = 0.00003 M Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe ChEMBL. 6767029

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

1 literature reference was collected for this gene.

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