Detailed information for compound 251655

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.435 | Formula: C22H28NO6P
  • H donors: 4 H acceptors: 5 LogP: 1.77 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCCC(P(=O)(O)O)N[C@H](C(=O)O)Cc1ccc2c(c1)oc1c2cccc1)C
  • InChi: 1S/C22H28NO6P/c1-14(2)6-5-9-21(30(26,27)28)23-18(22(24)25)12-15-10-11-17-16-7-3-4-8-19(16)29-20(17)13-15/h3-4,7-8,10-11,13-14,18,21,23H,5-6,9,12H2,1-2H3,(H,24,25)(H2,26,27,28)/t18-,21?/m0/s1
  • InChiKey: YKDCMMCHDYEGSQ-YMXDCFFPSA-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 Neprilysin Starlite/ChEMBL References
Homo sapiens endothelin converting enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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 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
Mycobacterium leprae probable 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
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
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
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) peptidase family M13 containing 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
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
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 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
Brugia malayi 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
Mycobacterium ulcerans zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
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
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 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

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 31.1 %
Onchocerca volvulus Neprilysin   750 aa 713 aa 34.1 %
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) Neprilysin   750 aa 778 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.006 0.1161 0.0691
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0115 0.4075 0.3759
Echinococcus granulosus endothelin converting enzyme 1 0.0228 1 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.7087 0.7087
Loa Loa (eye worm) hypothetical protein 0.0113 0.3965 0.3965
Brugia malayi peptidase family M13 containing protein 0.0056 0.0953 0.0675
Loa Loa (eye worm) hypothetical protein 0.0099 0.3213 0.3213
Schistosoma mansoni neprilysin 0.006 0.1161 0.0691
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.015 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.006 0.1161 0.0691
Onchocerca volvulus 0.0113 0.3965 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.6879 0.6879
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0228 1 0.5
Mycobacterium ulcerans zinc metalloprotease 0.0228 1 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0099 0.3213 0.3213
Echinococcus multilocularis endothelin converting enzyme 1 0.0228 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0173 0.7087 0.7087
Loa Loa (eye worm) hypothetical protein 0.0169 0.6879 0.6879
Loa Loa (eye worm) peptidase family M13 containing protein 0.0169 0.6879 0.6879
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.015 0.5
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0056 0.0953 0.0471
Loa Loa (eye worm) hypothetical protein 0.0099 0.3213 0.3213
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0056 0.0953 0.0471
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0115 0.4075 0.3759
Loa Loa (eye worm) hypothetical protein 0.0173 0.7087 0.7087
Loa Loa (eye worm) hypothetical protein 0.0169 0.6879 0.6879
Schistosoma mansoni hypothetical protein 0.006 0.1161 0.0691
Loa Loa (eye worm) hypothetical protein 0.0173 0.7087 0.7087
Loa Loa (eye worm) hypothetical protein 0.0228 1 1
Schistosoma mansoni hypothetical protein 0.006 0.1161 0.0691
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0115 0.4075 0.3759
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0228 1 1
Schistosoma mansoni hypothetical protein 0.006 0.1161 0.0691
Loa Loa (eye worm) hypothetical protein 0.0228 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0056 0.0953 0.0471
Loa Loa (eye worm) hypothetical protein 0.0099 0.3213 0.3213
Schistosoma mansoni neprilysin-2 (M13 family) 0.0115 0.4075 0.3759
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0115 0.4075 0.3759
Loa Loa (eye worm) hypothetical protein 0.0169 0.6879 0.6879
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0228 1 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.7087 0.7087
Loa Loa (eye worm) hypothetical protein 0.0228 1 1
Toxoplasma gondii peptidase family M13 protein 0.0228 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0169 0.6879 0.6879
Loa Loa (eye worm) zinc metallopeptidase 4 0.0056 0.0953 0.0953
Schistosoma mansoni hypothetical protein 0.006 0.1161 0.0691
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0056 0.0953 0.0471
Loa Loa (eye worm) hypothetical protein 0.0173 0.7087 0.7087
Schistosoma mansoni endothelin-converting enzyme-related 0.0056 0.0953 0.0471
Mycobacterium leprae probable zinc metalloprotease 0.0228 1 0.5
Schistosoma mansoni hypothetical protein 0.006 0.1161 0.0691
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0056 0.0953 0.0471

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 65 nM In Vitro inhibition of recombinant human endothelin converting enzyme-1 ChEMBL. 10669576
IC50 (binding) = 65 nM In Vitro inhibition of recombinant human endothelin converting enzyme-1 ChEMBL. 10669576
IC50 (binding) > 16000 nM In vitro inhibition of rat neutral endopeptidase ChEMBL. 10669576
IC50 (binding) > 16000 nM In vitro inhibition of rat neutral endopeptidase ChEMBL. 10669576
Inhibition (binding) = 89 % Inhibition of Endothelin-converting enzyme 1 activity at a concentration of 1 uM ChEMBL. 10669576
Inhibition (binding) = 89 % Inhibition of Endothelin-converting enzyme 1 activity at a concentration of 1 uM ChEMBL. 10669576
Selectivity (binding) ND 0 Selectivity ratio of IC50 NEP (rat kidney cortex membranes) /IC50 ECE (human recombinant ECE-1a) ChEMBL. 10669576
Selectivity (binding) > 286 Selectivity ratio of IC50 NEP/IC50 ECE ChEMBL. 10669576

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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