Detailed information for compound 49058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.451 | Formula: C21H31F2N2O6P
  • H donors: 3 H acceptors: 5 LogP: -0.55 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC[C@@H](C(=O)N1CC(C[C@H]1C(=O)O)(F)F)OP(=O)(CCCCc1ccccc1)O
  • InChi: 1S/C21H31F2N2O6P/c22-21(23)14-17(20(27)28)25(15-21)19(26)18(11-4-6-12-24)31-32(29,30)13-7-5-10-16-8-2-1-3-9-16/h1-3,8-9,17-18H,4-7,10-15,24H2,(H,27,28)(H,29,30)/t17-,18-/m0/s1
  • InChiKey: DQBCFGOJHKOPFY-ROUUACIJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
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 multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0681 0.3599 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0681 0.3599 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0681 0.3599 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.0681 0.3599 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0681 0.3599 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0681 0.3599 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0681 0.3599 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.162 uM kg-1 In vivo dose required to produce 50% inhibition against angiotensin I in normotensive rat after intravenous administration ChEMBL. 2329568
ED50 (functional) = 0.162 uM kg-1 In vivo dose required to produce 50% inhibition against angiotensin I in normotensive rat after intravenous administration ChEMBL. 2329568
I50 (binding) = 170 nM Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippurylhistidylleucine as substrate ChEMBL. 2329568
IC50 (binding) = 170 nM Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippurylhistidylleucine as substrate ChEMBL. 2329568
Inhibition (functional) = 49 % In vivo oral activity in normotensive rat and percent maximal inhibition of the angiotensin I pressor response ChEMBL. 2329568
Inhibition (functional) = 49 % In vivo oral activity in normotensive rat and percent maximal inhibition of the angiotensin I pressor response ChEMBL. 2329568

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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