Detailed information for compound 1524236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.493 | Formula: C23H29N3O6
  • H donors: 4 H acceptors: 6 LogP: 0.5 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H](C(=O)O)NC1(CCCC1)C(=O)N[C@H](C(=O)O)Cc1ncc(o1)c1ccccc1
  • InChi: 1S/C23H29N3O6/c1-2-8-16(20(27)28)26-23(11-6-7-12-23)22(31)25-17(21(29)30)13-19-24-14-18(32-19)15-9-4-3-5-10-15/h3-5,9-10,14,16-17,26H,2,6-8,11-13H2,1H3,(H,25,31)(H,27,28)(H,29,30)/t16-,17-/m0/s1
  • InChiKey: DQULGQNMFILGNZ-IRXDYDNUSA-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
Homo sapiens membrane metallo-endopeptidase Starlite/ChEMBL References
Homo sapiens natriuretic peptide A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Neospora caninum 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
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
Mycobacterium leprae probable zinc metalloprotease 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
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
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 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
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
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 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
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

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 granulosus endothelin converting enzyme 1 0.0114 0.5046 1
Echinococcus granulosus chromobox protein 1 0.0077 0.2861 0.4811
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0073 0.2626 0.4252
Schistosoma mansoni hypothetical protein 0.003 0.0116 0.023
Loa Loa (eye worm) hypothetical protein 0.0056 0.168 0.168
Echinococcus multilocularis chromobox protein 1 0.0077 0.2861 0.4811
Trichomonas vaginalis chromobox protein, putative 0.0077 0.2861 1
Loa Loa (eye worm) hypothetical protein 0.0199 1 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.1081 0.3419
Toxoplasma gondii peptidase family M13 protein 0.0114 0.5046 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0347 0.0347
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0073 0.2626 0.2626
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.1081 0.0761
Loa Loa (eye worm) hypothetical protein 0.0084 0.3305 0.3305
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.1741 0.345
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.5046 0.5
Schistosoma mansoni hypothetical protein 0.003 0.0116 0.023
Schistosoma mansoni hypothetical protein 0.003 0.0116 0.023
Trichomonas vaginalis chromobox protein, putative 0.0046 0.1081 0.3419
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.089 0.2714
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.3305 0.3305
Loa Loa (eye worm) hypothetical protein 0.0086 0.3421 0.3421
Loa Loa (eye worm) hypothetical protein 0.0084 0.3305 0.3305
Schistosoma mansoni chromobox protein 0.0077 0.2861 0.567
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0073 0.2626 0.5
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.5046 0.5
Schistosoma mansoni hypothetical protein 0.003 0.0116 0.023
Loa Loa (eye worm) hypothetical protein 0.0043 0.089 0.089
Loa Loa (eye worm) hypothetical protein 0.0086 0.3421 0.3421
Loa Loa (eye worm) hypothetical protein 0.0084 0.3305 0.3305
Loa Loa (eye worm) hypothetical protein 0.0084 0.3305 0.3305
Loa Loa (eye worm) hypothetical protein 0.0114 0.5046 0.5046
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.5046 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.3421 0.3421
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.003 0.0116 0.023
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.1741 0.345
Loa Loa (eye worm) hypothetical protein 0.0086 0.3421 0.3421
Schistosoma mansoni neprilysin-2 (M13 family) 0.0058 0.1741 0.345
Loa Loa (eye worm) hypothetical protein 0.0114 0.5046 0.5046
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.2626 0.5
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0058 0.1741 0.345
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0073 0.2626 0.4252
Brugia malayi chromobox protein homolog 3 0.0043 0.089 0.089
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0073 0.2626 0.5
Brugia malayi Heterochromatin protein 1 0.0077 0.2861 0.2861
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.5046 0.5
Schistosoma mansoni hypothetical protein 0.003 0.0116 0.023
Schistosoma mansoni hypothetical protein 0.003 0.0116 0.023
Echinococcus granulosus chromobox protein 1 0.0077 0.2861 0.4811
Loa Loa (eye worm) hypothetical protein 0.0086 0.3421 0.3421
Schistosoma mansoni chromobox protein 0.0077 0.2861 0.567
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.089 0.0563
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.5046 0.5046
Loa Loa (eye worm) hypothetical protein 0.0086 0.3421 0.3421
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.2626 0.5
Onchocerca volvulus 0.0056 0.168 0.1381
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0058 0.1741 0.345
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.3305 0.3305
Schistosoma mansoni neprilysin 0.003 0.0116 0.023
Loa Loa (eye worm) hypothetical protein 0.0114 0.5046 0.5046
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0073 0.2626 0.2626
Trichomonas vaginalis chromobox protein, putative 0.0077 0.2861 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0199 1 1
Brugia malayi Peptidase family M13 containing protein 0.0114 0.5046 0.5046
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.089 0.2714
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.2626 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.5046 1
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.2861 0.2861
Echinococcus multilocularis chromobox protein 1 0.0077 0.2861 0.4811
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0073 0.2626 0.5203

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 nM Inhibition of neutral endopeptidase ChEMBL. 21515054
IC50 (binding) = 82 nM Inhibition of atrial natriuretic peptide ChEMBL. 21515054

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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