Detailed information for compound 302471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 233.285 | Formula: C9H15NO4S
  • H donors: 2 H acceptors: 4 LogP: -0.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC(C(=O)N1C[C@@H](C[C@H]1C(=O)O)O)C
  • InChi: 1S/C9H15NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5-7,11,15H,2-4H2,1H3,(H,13,14)/t5?,6-,7+/m1/s1
  • InChiKey: JGJXKPWWHQGEGO-FWPZAIACSA-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
Trichomonas vaginalis immunophilin, putative 0.1565 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Onchocerca volvulus 0.0741 0.207 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.135 0.7928 0.7387
Loa Loa (eye worm) FKBP5 protein 0.1565 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1565 1 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1565 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1565 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1565 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0741 0.207 0.207
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1565 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1565 1 1
Brugia malayi Animal haem peroxidase family protein 0.0741 0.207 0.207
Onchocerca volvulus 0.0741 0.207 0.5
Onchocerca volvulus Peroxidase homolog 0.0741 0.207 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1565 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0741 0.207 0.207
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1565 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1565 1 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.1565 1 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1565 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1565 1 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1565 1 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1565 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Loa Loa (eye worm) animal heme peroxidase 0.0741 0.207 0.207
Loa Loa (eye worm) animal heme peroxidase 0.0741 0.207 0.207
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Leishmania major peptidylprolyl isomerase-like protein 0.1565 1 0.5
Leishmania major fk506-binding protein 1-like protein 0.1565 1 0.5
Brugia malayi Blistered cuticle protein 3 0.0741 0.207 0.207
Schistosoma mansoni immunophilin 0.135 0.7928 0.7387
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1565 1 0.5
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.2145 0.2145
Schistosoma mansoni immunophilin 0.1565 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1565 1 0.5
Echinococcus multilocularis fk506 binding protein 0.1565 1 1
Onchocerca volvulus Dual oxidase homolog 0.0741 0.207 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Onchocerca volvulus 0.0741 0.207 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Onchocerca volvulus Peroxidasin homolog 0.0741 0.207 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1565 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1565 1 1
Onchocerca volvulus Peroxidasin homolog 0.0741 0.207 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Loa Loa (eye worm) blistered cuticle protein 3 0.0741 0.207 0.207
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1565 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Brugia malayi Animal haem peroxidase family protein 0.0741 0.207 0.207
Brugia malayi Animal haem peroxidase family protein 0.0741 0.207 0.207
Brugia malayi hypothetical protein 0.0741 0.207 0.207
Loa Loa (eye worm) animal heme peroxidase 0.0741 0.207 0.207
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.135 0.7928 0.7387
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Schistosoma mansoni immunophilin 0.1565 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1565 1 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.2145 0.2145
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Onchocerca volvulus Chorion peroxidase homolog 0.0741 0.207 0.5
Brugia malayi Peroxidasin 0.0741 0.207 0.207
Brugia malayi Animal haem peroxidase family protein 0.0741 0.207 0.207
Onchocerca volvulus Peroxidase homolog 0.0741 0.207 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1565 1 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1565 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1565 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207
Loa Loa (eye worm) hypothetical protein 0.135 0.7928 0.7928
Loa Loa (eye worm) hypothetical protein 0.0741 0.207 0.207

Activities

Activity type Activity value Assay description Source Reference
Delta blood pressure (functional) = 48 mM Compound was tested for bradykinin potentiation at 0.1 ug/kg dose ChEMBL. 2832605
Delta blood pressure (functional) = 48 mM Compound was tested for bradykinin potentiation at 0.1 ug/kg dose ChEMBL. 2832605
ID50 (binding) = 0.16 ug kg-1 In vitro inhibition of Angiotensin I converting enzyme relative to captopril(=1) ChEMBL. 2832605
ID50 (binding) = 0.16 ug kg-1 In vitro inhibition of Angiotensin I converting enzyme relative to captopril(=1) ChEMBL. 2832605
ID50 (binding) = 253 ug kg-1 In vivo inhibition of Angiotensin I converting enzyme in anaesthatized rats ChEMBL. 2832605
ID50 (binding) = 253 ug kg-1 In vivo inhibition of Angiotensin I converting enzyme in anaesthatized rats ChEMBL. 2832605

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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