Detailed information for compound 110119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.408 | Formula: C18H24N4O4
  • H donors: 5 H acceptors: 4 LogP: 1.28 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C(C(=O)NC(C(=O)N)Cc1c[nH]c2c1cccc2)CC(C)C
  • InChi: 1S/C18H24N4O4/c1-10(2)7-13(18(25)22-26)17(24)21-15(16(19)23)8-11-9-20-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,20,26H,7-8H2,1-2H3,(H2,19,23)(H,21,24)(H,22,25)
  • InChiKey: MSUGUYPTEWUYIP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus thermoproteolyticus Thermolysin Starlite/ChEMBL References
Oryctolagus cuniculus 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
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
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
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
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
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
Toxoplasma gondii peptidase family M13 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) 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
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) hypothetical protein 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
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
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 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
Schistosoma japonicum IPR000718,Peptidase M13, neprilysin,domain-containing 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
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 %
Onchocerca volvulus Neprilysin   750 aa 713 aa 33.7 %
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) Neprilysin   750 aa 773 aa 20.7 %
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
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0095 0.0337 0.0337
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0095 0.0337 0.0337
Schistosoma mansoni unc-13 (munc13) 0.0088 0.0218 0.0218
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0228 0.2793 0.3367
Loa Loa (eye worm) hypothetical protein 0.0173 0.177 0.2212
Schistosoma mansoni unc-13 (munc13) 0.0088 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0169 0.1697 0.2121
Onchocerca volvulus 0.0113 0.0674 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0228 0.2793 0.2793
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0337 0.0337
Loa Loa (eye worm) peptidase family M13 containing protein 0.0169 0.1697 0.2121
Schistosoma mansoni serine/threonine protein kinase 0.062 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0218 0.0273
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Echinococcus granulosus NDR protein kinase 0.0095 0.0337 0.0337
Loa Loa (eye worm) hypothetical protein 0.0173 0.177 0.2212
Echinococcus multilocularis protein kinase c iota type 0.0169 0.1705 0.1705
Schistosoma mansoni neprilysin-2 (M13 family) 0.0115 0.0712 0.0712
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Loa Loa (eye worm) hypothetical protein 0.0437 0.6633 0.829
Mycobacterium tuberculosis Possible exported protein 0.0612 0.9852 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0169 0.1697 0.2121
Loa Loa (eye worm) hypothetical protein 0.0173 0.177 0.2212
Loa Loa (eye worm) AGC/NDR protein kinase 0.0095 0.0337 0.0421
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0088 0.0218 0.0218
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Schistosoma mansoni atypical protein kinase C 0.0169 0.1705 0.1705
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0337 0.0337
Schistosoma mansoni serine/threonine protein kinase 0.0183 0.1961 0.1961
Loa Loa (eye worm) AGC/AKT protein kinase 0.0095 0.0337 0.0421
Loa Loa (eye worm) AGC/PKN protein kinase 0.0095 0.0337 0.0421
Entamoeba histolytica protein kinase, putative 0.0095 0.0337 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.1697 0.2121
Echinococcus multilocularis serine:threonine protein kinase N2 0.0095 0.0337 0.0337
Echinococcus multilocularis serine:threonine protein kinase 38 0.0095 0.0337 0.0337
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0337 0.0337
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0095 0.0337 0.0337
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0115 0.0712 0.0712
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0095 0.0337 0.0337
Loa Loa (eye worm) hypothetical protein 0.0511 0.8001 1
Echinococcus granulosus protein kinase c epsilon type 0.0183 0.1961 0.1961
Echinococcus multilocularis protein kinase c epsilon type 0.0183 0.1961 0.1961
Brugia malayi RasGEF domain containing protein 0.0154 0.1432 0.1726
Loa Loa (eye worm) hypothetical protein 0.0113 0.0674 0.0842
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0095 0.0337 0.0421
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.0337 0.0337
Entamoeba histolytica protein kinase, putative 0.0095 0.0337 0.5
Brugia malayi protein kinase C II. 0.0183 0.1961 0.2364
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0095 0.0337 0.0421
Toxoplasma gondii peptidase family M13 protein 0.0228 0.2793 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.177 0.2212
Echinococcus multilocularis serine threonine protein kinase 0.0545 0.8631 0.8631
Loa Loa (eye worm) hypothetical protein 0.0228 0.2793 0.349
Echinococcus granulosus protein kinase c iota type 0.0169 0.1705 0.1705
Echinococcus granulosus RNA directed DNA polymerase 0.0437 0.6633 0.6633
Loa Loa (eye worm) hypothetical protein 0.0173 0.177 0.2212
Trypanosoma brucei rac serine-threonine kinase, putative 0.0095 0.0337 0.5
Brugia malayi Hr1 repeat family protein 0.0095 0.0337 0.0406
Brugia malayi Protein kinase domain containing protein 0.0095 0.0337 0.0406
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0453 0.6926 0.8656
Echinococcus multilocularis Protein kinase C, brain isozyme 0.062 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1697 0.2121
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0095 0.0337 0.0421
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0095 0.0337 0.0337
Schistosoma mansoni protein kinase C 0.0088 0.0218 0.0218
Schistosoma mansoni serine/threonine kinase 0.0095 0.0337 0.0337
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0437 0.6633 0.6633
Loa Loa (eye worm) hypothetical protein 0.0228 0.2793 0.349
Brugia malayi Peptidase family M13 containing protein 0.0228 0.2793 0.3367
Entamoeba histolytica protein kinase, putative 0.0095 0.0337 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.1697 0.2121
Echinococcus granulosus unc 13 munc13 0.0088 0.0218 0.0218
Echinococcus granulosus protein kinase C gamma type 0.0545 0.8631 0.8631
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Brugia malayi Protein kinase domain containing protein 0.0095 0.0337 0.0406
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0115 0.0712 0.0712
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0115 0.0712 0.0712
Echinococcus multilocularis serine:threonine protein kinase N2 0.0095 0.0337 0.0337
Loa Loa (eye worm) RasGEF domain-containing protein 0.0229 0.2804 0.3504
Schistosoma mansoni serine/threonine protein kinase 0.062 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0337 0.0421
Echinococcus multilocularis endothelin converting enzyme 1 0.0228 0.2793 0.2793
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0088 0.0218 0.0218
Brugia malayi p70 ribosomal S6 kinase beta 0.0095 0.0337 0.0406
Brugia malayi Protein kinase c protein 2 0.0527 0.8295 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0183 0.1961 0.2451
Echinococcus multilocularis RNA directed DNA polymerase 0.0437 0.6633 0.6633
Mycobacterium leprae probable zinc metalloprotease 0.0228 0.2793 0.5
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0095 0.0337 0.0337
Mycobacterium ulcerans zinc metalloprotease 0.0228 0.2793 0.5
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0095 0.0337 0.0421
Entamoeba histolytica protein kinase, putative 0.0095 0.0337 0.5
Loa Loa (eye worm) hypothetical protein 0.0173 0.177 0.2212
Echinococcus granulosus endothelin converting enzyme 1 0.0228 0.2793 0.2793
Loa Loa (eye worm) hypothetical protein 0.0228 0.2793 0.349
Echinococcus multilocularis unc 13 (munc13) 0.0088 0.0218 0.0218
Trichomonas vaginalis AGC family protein kinase 0.0095 0.0337 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0115 0.0712 0.0712
Echinococcus granulosus serine:threonine protein kinase N2 0.0095 0.0337 0.0337
Brugia malayi Protein kinase domain containing protein 0.0095 0.0337 0.0406

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Inhibitory activity against Leu-enkeph of Neutral endopeptidase ChEMBL. 7783143
IC50 (binding) = 2 nM Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN) ChEMBL. 7783143
IC50 (binding) = 2 nM Inhibitory activity against Leu-enkeph of Neutral endopeptidase ChEMBL. 7783143
IC50 (binding) = 2 nM Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN) ChEMBL. 7783143
IC50 (binding) = 4.8 nM Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1 ChEMBL. 7783143
IC50 (binding) = 4.8 nM Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1 ChEMBL. 7783143
IC50 (binding) = 7 nM Inhibitory activity against big ET-1 of Neutral endopeptidase ChEMBL. 7783143
IC50 (binding) = 7 nM Inhibitory activity against big ET-1 of Neutral endopeptidase ChEMBL. 7783143

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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