Detailed information for compound 159537

Basic information

Technical information
  • TDR Targets ID: 159537
  • Name: (2S)-1-[(2R)-3-[[(1S)-1-benzamido-2-phenyleth yl]-dihydroxysilyl]-2-methylpropanoyl]pyrroli dine-2-carboxylic acid
  • MW: 470.59 | Formula: C24H30N2O6Si
  • H donors: 4 H acceptors: 6 LogP: 2.75 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](C(=O)N1CCC[C@H]1C(=O)O)C[Si]([C@H](NC(=O)c1ccccc1)Cc1ccccc1)(O)O
  • InChi: 1S/C24H30N2O6Si/c1-17(23(28)26-14-8-13-20(26)24(29)30)16-33(31,32)21(15-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21,31-32H,8,13-16H2,1H3,(H,25,27)(H,29,30)/t17-,20-,21-/m0/s1
  • InChiKey: BAUPNCSSOJSBCN-YYWHXJBOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-1-[(2R)-3-[[(1S)-1-benzamido-2-phenyl-ethyl]-dihydroxy-silyl]-2-methyl-propanoyl]pyrrolidine-2-carboxylic acid
  • (2S)-1-[(2R)-3-[[(1S)-1-benzamido-2-phenylethyl]-dihydroxysilyl]-2-methyl-1-oxopropyl]-2-pyrrolidinecarboxylic acid
  • (2S)-1-[(2R)-3-[[(1S)-1-benzamido-2-phenyl-ethyl]-dihydroxy-silyl]-2-methyl-propanoyl]proline
  • (2S)-1-[(2R)-3-[[(1S)-1-(benzoylamino)-2-phenylethyl]-dihydroxysilyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
  • (2S)-1-[(2R)-3-[[(1S)-1-(benzoylamino)-2-phenyl-ethyl]-dihydroxy-silyl]-2-methyl-propanoyl]pyrrolidine-2-carboxylic acid
  • (2S)-1-[(2R)-3-[dihydroxy-[(1S)-1-[(oxo-phenylmethyl)amino]-2-phenylethyl]silyl]-2-methyl-1-oxopropyl]-2-pyrrolidinecarboxylic acid
  • (2S)-1-[(2R)-3-[[(1S)-1-(benzoylamino)-2-phenyl-ethyl]-dihydroxy-silyl]-2-methyl-propanoyl]proline
  • (2S)-1-[(2R)-3-[dihydroxy-[(1S)-2-phenyl-1-(phenylcarbonylamino)ethyl]silyl]-2-methyl-propanoyl]pyrrolidine-2-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens angiotensin I converting enzyme Starlite/ChEMBL References
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
Schistosoma mansoni plexin 0.0351 0.1705 0.4733
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.0175 0.5
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.1279 0.842 1
Echinococcus granulosus semaphorin 1A 0.0262 0.1066 0.1266
Brugia malayi hypothetical protein 0.0262 0.1066 0.1066
Schistosoma mansoni hypothetical protein 0.0351 0.1705 0.4733
Loa Loa (eye worm) TK/KIN16 protein kinase 0.027 0.1119 0.1119
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.1228 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.1228 1
Loa Loa (eye worm) sema domain-containing protein 0.0262 0.1066 0.1066
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.1228 1
Entamoeba histolytica protein kinase domain containing protein 0.0155 0.0287 0.2339
Onchocerca volvulus 0.0613 0.3602 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.1066 0.1066
Brugia malayi hypothetical protein 0.0262 0.1066 0.1066
Loa Loa (eye worm) plexin A 0.0728 0.4434 0.4434
Loa Loa (eye worm) hypothetical protein 0.0613 0.3602 0.3602
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.1228 1
Loa Loa (eye worm) sema domain-containing protein 0.0262 0.1066 0.1066
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.0175 0.5
Echinococcus granulosus plexin a4 0.0728 0.4434 0.5266
Treponema pallidum fructose-bisphosphate aldolase 0.0285 0.1228 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0285 0.1228 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1497 1 1
Schistosoma mansoni hypothetical protein 0.0262 0.1066 0.2959
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.0175 0.5
Entamoeba histolytica tyrosin kinase, putative 0.0155 0.0287 0.2339
Brugia malayi Sema domain containing protein 0.0262 0.1066 0.1066
Schistosoma mansoni semaphorin 5-related 0.0262 0.1066 0.2959
Loa Loa (eye worm) hypothetical protein 0.0262 0.1066 0.1066
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.1228 1
Schistosoma mansoni hypothetical protein 0.0262 0.1066 0.2959
Schistosoma mansoni plexin 0.0613 0.3602 1
Onchocerca volvulus Tyrosine kinase homolog 0.0214 0.0715 0.114
Echinococcus granulosus semaphorin 5B 0.0262 0.1066 0.1266
Onchocerca volvulus 0.0262 0.1066 0.2218
Loa Loa (eye worm) hypothetical protein 0.0262 0.1066 0.1066
Brugia malayi Sema domain containing protein 0.0262 0.1066 0.1066
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.1228 1
Echinococcus multilocularis plexin a4 0.0728 0.4434 1
Echinococcus multilocularis semaphorin 5B 0.0262 0.1066 0.2404
Loa Loa (eye worm) hypothetical protein 0.0262 0.1066 0.1066
Loa Loa (eye worm) hypothetical protein 0.0262 0.1066 0.1066
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.1228 1
Brugia malayi plexin A 0.0728 0.4434 0.4434
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.1228 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.027 0.1119 0.1119
Loa Loa (eye worm) hypothetical protein 0.0262 0.1066 0.1066
Brugia malayi Plexin repeat family protein 0.0613 0.3602 0.3602
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.1228 1
Loa Loa (eye worm) hypothetical protein 0.0351 0.1705 0.1705
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.1228 1
Echinococcus multilocularis hypothetical protein 0.0262 0.1066 0.2404

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 72 nM Inhibitory activity of compound against angiotensin I converting enzyme was determined ChEMBL. 15125946
IC50 (binding) = 72 nM Inhibitory activity of compound against angiotensin I converting enzyme was determined ChEMBL. 15125946
IC50 (binding) = 72 nM Inhibition of ACE ChEMBL. 21413808
Relative potency (binding) = 0.023 Relative potency of compound was determined ChEMBL. 15125946
Relative potency (binding) = 0.023 Relative potency of compound was determined ChEMBL. 15125946

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.