Detailed information for compound 278491

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.452 | Formula: C22H26N2O6
  • H donors: 5 H acceptors: 6 LogP: -0.26 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H](C(=O)O)CNC(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)Cc1ccccc1
  • InChi: 1S/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17-,18-,19+/m0/s1
  • InChiKey: QAQRHURCJWHRJU-GBESFXJTSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii peptidase family M13 protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Onchocerca volvulus Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Echinococcus multilocularis endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium ulcerans zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium leprae probable zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Neospora caninum hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum IPR000718,Peptidase M13, neprilysin,domain-containing Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Echinococcus granulosus endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma mansoni family M13 unassigned peptidase (M13 family) Get druggable targets OG5_127344 All targets in OG5_127344

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Neprilysin   750 aa 682 aa 31.4 %
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) Neprilysin   750 aa 773 aa 20.7 %
Onchocerca volvulus Neprilysin   750 aa 713 aa 33.7 %
Schistosoma japonicum Endothelin-converting enzyme 2, putative Neprilysin   750 aa 787 aa 21.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0173 0.0288 0.0288
Mycobacterium leprae probable zinc metalloprotease 0.0228 0.0455 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.3395 1 1
Brugia malayi Carboxylesterase family protein 0.0138 0.0183 0.0161
Schistosoma mansoni neprilysin-2 (M13 family) 0.0115 0.0115 0.0122
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0455
Onchocerca volvulus 0.0113 0.0108 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.0288 0.0288
Echinococcus granulosus mitogen activated protein kinase 11 0.3395 1 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.0288 0.0288
Echinococcus multilocularis acetylcholinesterase 0.0138 0.0183 0.0161
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1087 0.3045 0.3045
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0228 0.0455 0.5
Loa Loa (eye worm) hypothetical protein 0.1087 0.3045 0.3045
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.3395 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0183 0.0183
Echinococcus multilocularis mitogen activated protein kinase 11 0.3395 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.3395 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0183 0.0183
Echinococcus multilocularis mitogen activated protein kinase 14 0.3395 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0108 0.0108
Echinococcus granulosus acetylcholinesterase 0.0138 0.0183 0.0161
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0138 0.0183 0.0212
Loa Loa (eye worm) hypothetical protein 0.0173 0.0288 0.0288
Loa Loa (eye worm) carboxylesterase 0.0138 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.1087 0.3045 0.3045
Echinococcus multilocularis carboxylesterase 5A 0.0138 0.0183 0.0161
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.3395 1 1
Echinococcus granulosus endothelin converting enzyme 1 0.0228 0.0455 0.0434
Loa Loa (eye worm) hypothetical protein 0.1087 0.3045 0.3045
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.3395 1 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0228 0.0455 0.0572
Echinococcus granulosus carboxylesterase 5A 0.0138 0.0183 0.0161
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0472 0.1191 0.1544
Loa Loa (eye worm) hypothetical protein 0.0169 0.0276 0.0276
Loa Loa (eye worm) apoptosis regulator protein 0.0084 0.0022 0.0022
Echinococcus granulosus acetylcholinesterase 0.0138 0.0183 0.0161
Loa Loa (eye worm) hypothetical protein 0.0169 0.0276 0.0276
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0228 0.0455 0.0434
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0455
Echinococcus multilocularis endothelin converting enzyme 1 0.0228 0.0455 0.0434
Loa Loa (eye worm) hypothetical protein 0.0169 0.0276 0.0276
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0115 0.0115 0.0122
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.3395 1 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0169 0.0276 0.0276
Echinococcus multilocularis mitogen activated protein kinase 14 0.3395 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0138 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0084 0.0022 0.0022
Toxoplasma gondii hypothetical protein 0.1087 0.3045 1
Echinococcus multilocularis acetylcholinesterase 0.0138 0.0183 0.0161
Echinococcus granulosus discoidin domain receptor 0.0086 0.0028 0.0007
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0115 0.0115 0.0122
Brugia malayi Protein kinase domain containing protein 0.0088 0.0033 0.0011
Loa Loa (eye worm) hypothetical protein 0.0169 0.0276 0.0276
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0115 0.0115 0.0122
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1497 0.4281 0.4281
Loa Loa (eye worm) hypothetical protein 0.0086 0.0028 0.0028
Echinococcus multilocularis mitogen activated protein kinase 11 0.3395 1 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0115 0.0115 0.0122
Loa Loa (eye worm) hypothetical protein 0.0173 0.0288 0.0288
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.2597 0.7596 1
Brugia malayi Peptidase family M13 containing protein 0.0228 0.0455 0.0434
Brugia malayi Angiotensin-converting enzyme family protein 0.1497 0.4281 0.4269
Loa Loa (eye worm) hypothetical protein 0.0173 0.0288 0.0288
Brugia malayi Carboxylesterase family protein 0.0138 0.0183 0.0161
Loa Loa (eye worm) peptidase family M13 containing protein 0.0169 0.0276 0.0276
Mycobacterium ulcerans zinc metalloprotease 0.0228 0.0455 0.5

Activities

Activity type Activity value Assay description Source Reference
Delta blood pressure (functional) = 28 mmHg Compound was administered subcutaneously to spontaneously hypertensive rats (SHR) and evaluated for the ability to potentiate atrial natriuretic factor (ANF) ChEMBL. 2522989
Delta blood pressure (functional) = 28 mmHg Compound was administered subcutaneously to spontaneously hypertensive rats (SHR) and evaluated for the ability to potentiate atrial natriuretic factor (ANF) ChEMBL. 2522989
IC50 (binding) = 21 nM Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney ChEMBL. 2522989
IC50 (binding) = 21 nM Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney ChEMBL. 2522989
IC50 (binding) = 640 nM Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat ChEMBL. 2522989
IC50 (binding) = 640 nM Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat ChEMBL. 2522989

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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