Detailed information for compound 82122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.572 | Formula: C24H31NO4S
  • H donors: 3 H acceptors: 4 LogP: 5.28 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CC(Cc1ccccc1)S)C
  • InChi: 1S/C24H31NO4S/c1-3-16(2)21(15-20(30)13-17-7-5-4-6-8-17)23(27)25-22(24(28)29)14-18-9-11-19(26)12-10-18/h4-12,16,20-22,26,30H,3,13-15H2,1-2H3,(H,25,27)(H,28,29)
  • InChiKey: ISTKWBSLHGAZTL-UHFFFAOYSA-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 angiotensin I 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
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
Brugia malayi Peptidase family M13 containing 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
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 Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
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) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
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
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
Echinococcus multilocularis endothelin converting enzyme 1 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) 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
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
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
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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Endothelin-converting enzyme 2, putative Neprilysin   750 aa 787 aa 21.2 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) p25-alpha family protein 0.038 0.4851 0.4851
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0209 0.0209
Echinococcus multilocularis geminin 0.0176 0.2002 1
Onchocerca volvulus TPPP family protein homolog 0.038 0.4851 1
Brugia malayi hypothetical protein 0.0314 0.3927 0.3927
Echinococcus granulosus geminin 0.0176 0.2002 1
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.1138 0.5685
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0209 0.1044
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.1138 0.5685
Loa Loa (eye worm) hypothetical protein 0.0114 0.1138 0.1138
Loa Loa (eye worm) hypothetical protein 0.0086 0.075 0.075
Schistosoma mansoni hypothetical protein 0.007 0.0527 0.2632
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0209 0.1044
Loa Loa (eye worm) hypothetical protein 0.0084 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0314 0.3927 0.3927
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0349 0.1745
Brugia malayi Peptidase family M13 containing protein 0.0114 0.1138 0.1138
Schistosoma mansoni neprilysin-2 (M13 family) 0.0058 0.0349 0.1745
Schistosoma mansoni hypothetical protein 0.0176 0.2002 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0723 0.0723
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.1138 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0349 0.1745
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0086 0.075 0.075
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0209 0.1044
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0981 0.0981
Loa Loa (eye worm) hypothetical protein 0.0084 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0084 0.0723 0.0723
Brugia malayi p25-alpha family protein 0.038 0.4851 0.4851
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0058 0.0349 0.1745
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0527 0.0527
Loa Loa (eye worm) hypothetical protein 0.0103 0.0981 0.0981
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.1138 0.5685
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.1138 0.1138
Toxoplasma gondii peptidase family M13 protein 0.0114 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0527 0.0527
Loa Loa (eye worm) hypothetical protein 0.0086 0.075 0.075
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0209 0.1044
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0058 0.0349 0.1745
Schistosoma mansoni hypothetical protein 0.0176 0.2002 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.075 0.075
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.1138 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.0114 0.1138 0.1138
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0209 0.1044
Loa Loa (eye worm) hypothetical protein 0.0086 0.075 0.075
Onchocerca volvulus 0.0314 0.3927 0.7954
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0981 0.0981
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0981 0.0981
Loa Loa (eye worm) hypothetical protein 0.0114 0.1138 0.1138
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0209 0.1044
Loa Loa (eye worm) hypothetical protein 0.0086 0.075 0.075
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0335 0.0335
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0723 0.0723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0209 0.1044

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.22 uM Tested for inhibitory potency against neutral endopeptidase (NEP) ChEMBL. 8021926
IC50 (binding) = 0.22 uM Tested for inhibitory potency against neutral endopeptidase (NEP) ChEMBL. 8021926
IC50 (binding) = 0.8 uM Tested for inhibitory potency against Angiotensin I Converting Enzyme ChEMBL. 8021926
IC50 (binding) = 0.8 uM Tested for inhibitory potency against Angiotensin I Converting Enzyme ChEMBL. 8021926

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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