Detailed information for compound 104967

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.431 | Formula: C17H21N3O5S
  • H donors: 2 H acceptors: 5 LogP: 0.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S[C@H](C(=O)N[C@H]1CCC(=O)N(N(C1=O)CC(=O)O)C)Cc1ccccc1
  • InChi: 1S/C17H21N3O5S/c1-19-14(21)8-7-12(17(25)20(19)10-15(22)23)18-16(24)13(26)9-11-5-3-2-4-6-11/h2-6,12-13,26H,7-10H2,1H3,(H,18,24)(H,22,23)/t12-,13-/m0/s1
  • InChiKey: DLMMMBXYCBMUDE-STQMWFEESA-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 No references
Homo sapiens membrane metallo-endopeptidase Starlite/ChEMBL No 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
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
Neospora caninum 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 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
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 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
Brugia malayi Peptidase family M13 containing 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
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
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
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Loa Loa (eye worm) 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
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
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
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

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
Trypanosoma brucei hypothetical protein, conserved 0.01 0.0971 0.2903
Trypanosoma brucei metacaspase MCA3 0.0053 0.0317 0.0763
Trypanosoma brucei metacaspase 0.0053 0.0317 0.0763
Trypanosoma brucei metacaspase 5, putative 0.0053 0.0317 0.0763
Trichomonas vaginalis glutaminase, putative 0.0271 0.336 1
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0058 0.0386 0.0845
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0122 0.1278 0.2661
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0317 0.0713
Echinococcus multilocularis geminin 0.0358 0.4572 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0122 0.1278 0.2795
Echinococcus multilocularis snurportin 1 0.0306 0.3836 0.8361
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0081 0.0714 0.1562
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0256 0.3143 0.3086
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0317 0.0763
Trichomonas vaginalis set domain proteins, putative 0.0235 0.2857 0.8463
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.0557 0.0478
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.1172 0.1098
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Brugia malayi jmjC domain containing protein 0.007 0.0557 0.0478
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0317 0.0763
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0256 0.3143 0.3086
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0758 0.0681
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.0317 0.0763
Loa Loa (eye worm) hypothetical protein 0.0114 0.1172 0.1098
Loa Loa (eye worm) hypothetical protein 0.0081 0.0714 0.0636
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0256 0.3143 0.9337
Echinococcus multilocularis caspase 8 0.0053 0.0317 0.052
Echinococcus granulosus caspase 2 0.0101 0.0997 0.2036
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0081 0.0714 0.1926
Brugia malayi jmjC domain containing protein 0.007 0.0557 0.0478
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0256 0.3143 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0317 0.0713
Schistosoma mansoni caspase-7 (C14 family) 0.0139 0.1518 0.332
Schistosoma mansoni hypothetical protein 0.0306 0.3836 0.8391
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0952 0.2082
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.246 0.2396
Plasmodium vivax hypothetical protein, conserved 0.0053 0.0317 0.0763
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0256 0.3143 0.3086
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.01 0.0971 0.2903
Brugia malayi hypothetical protein 0.0049 0.0267 0.0185
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0256 0.3143 0.6817
Echinococcus multilocularis lysine specific demethylase 5A 0.007 0.0557 0.1057
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0256 0.3143 1
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.01 0.0971 0.2903
Schistosoma mansoni caspase-7 (C14 family) 0.0101 0.0997 0.2181
Echinococcus multilocularis caspase 0.0139 0.1518 0.3196
Leishmania major metacaspase, putative 0.0053 0.0317 0.0763
Brugia malayi Cell death protein 3 precursor 0.0101 0.0997 0.0922
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0256 0.3143 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0317 0.0763
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0053 0.0317 0.0236
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0256 0.3143 1
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.1172 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0997 0.0922
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Loa Loa (eye worm) hypothetical protein 0.0086 0.0786 0.0709
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0122 0.1278 0.2795
Trypanosoma cruzi metacaspase, putative 0.0053 0.0317 0.0763
Loa Loa (eye worm) hypothetical protein 0.0086 0.0786 0.0709
Toxoplasma gondii peptidase family M13 protein 0.0114 0.1172 0.3559
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0952 0.0876
Echinococcus granulosus snurportin 1 0.0306 0.3836 0.8361
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0256 0.3143 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0758 0.0681
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0139 0.1518 0.3196
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0256 0.3143 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0317 0.0713
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0083 0.0182
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.01 0.0971 0.2903
Echinococcus granulosus caspase 0.0139 0.1518 0.3196
Loa Loa (eye worm) hypothetical protein 0.0053 0.0317 0.0236
Schistosoma mansoni neprilysin-2 (M13 family) 0.0058 0.0386 0.0845
Echinococcus multilocularis caspase 2 0.0101 0.0997 0.2036
Trypanosoma cruzi metacaspase, putative 0.0053 0.0317 0.0763
Brugia malayi Pre-SET motif family protein 0.0207 0.246 0.2396
Brugia malayi RNA, U transporter 1 0.0081 0.0718 0.064
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0256 0.3143 0.6875
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0952 0.1935
Trypanosoma brucei Metacaspase-4 0.0053 0.0317 0.0763
Loa Loa (eye worm) hypothetical protein 0.0056 0.0372 0.0291
Toxoplasma gondii melibiase subfamily protein 0.0122 0.1278 0.3904
Mycobacterium ulcerans glutaminase 0.0271 0.336 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.023 0.2784 0.2723
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.01 0.0971 0.2903
Onchocerca volvulus Cell death protein 3 homolog 0.0101 0.0997 0.3296
Trypanosoma brucei Enriched in surface-labeled proteome protein 12 0.01 0.0971 0.2903
Trypanosoma brucei hypothetical protein, conserved 0.01 0.0971 0.2903
Loa Loa (eye worm) hypothetical protein 0.0084 0.0758 0.0681
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.01 0.0971 0.2903
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.2762 1
Schistosoma mansoni jumonji domain containing protein 0.007 0.0557 0.1219
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0122 0.1278 0.2795
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0256 0.3143 0.9337
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.0317 0.0763
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0952 0.0876
Schistosoma mansoni hypothetical protein 0.0358 0.4572 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0952 0.1935
Schistosoma mansoni caspase-3 (C14 family) 0.0139 0.1518 0.332
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0306 0.3836 0.3785
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0952 0.1935
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0386 0.0845
Loa Loa (eye worm) hypothetical protein 0.0086 0.0786 0.0709
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0058 0.0386 0.0845
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0122 0.1278 0.2661
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0952 0.2082
Trypanosoma cruzi metacaspase, putative 0.0053 0.0317 0.0763
Brugia malayi glutaminase DH11.1 0.0271 0.336 0.3305
Echinococcus granulosus lysine specific demethylase 5A 0.007 0.0557 0.1057
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0317 0.0713
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0256 0.3143 0.3086
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.0557 0.1219
Loa Loa (eye worm) hypothetical protein 0.0114 0.1172 0.1098
Loa Loa (eye worm) hypothetical protein 0.0114 0.1172 0.1098
Loa Loa (eye worm) glutaminase 2 0.0271 0.336 0.3305
Echinococcus granulosus caspase 8 0.0053 0.0317 0.052
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0122 0.1278 0.2661
Loa Loa (eye worm) hypothetical protein 0.0084 0.0758 0.0681
Plasmodium vivax metacaspase 1, putative 0.0053 0.0317 0.0763
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0386 0.0845
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.007 0.0557 0.1057
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0081 0.0714 0.1562
Trypanosoma brucei metacaspase MCA2 0.0053 0.0317 0.0763
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0083 0.0182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0952 0.2082
Loa Loa (eye worm) hypothetical protein 0.0049 0.0267 0.0185
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.1172 0.3323
Trypanosoma cruzi metacaspase, putative 0.0053 0.0317 0.0763
Brugia malayi Melibiase family protein 0.0081 0.0714 0.0636
Echinococcus granulosus caspase 3 0.0086 0.0787 0.1569
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Onchocerca volvulus 0.0049 0.0267 0.0661
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0256 0.3143 1
Schistosoma mansoni hypothetical protein 0.0358 0.4572 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0952 0.1935
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.007 0.0557 0.1057
Loa Loa (eye worm) hypothetical protein 0.0086 0.0786 0.0709
Brugia malayi follicle stimulating hormone receptor 0.023 0.2784 0.2723
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0122 0.1278 0.2795
Echinococcus granulosus geminin 0.0358 0.4572 1
Onchocerca volvulus 0.0235 0.2857 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.1172 0.2564
Schistosoma mansoni glutaminase 0.0271 0.336 0.735
Echinococcus multilocularis caspase 3 0.0086 0.0787 0.1569
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.0557 0.1219
Loa Loa (eye worm) hypothetical protein 0.0086 0.0786 0.0709
Echinococcus multilocularis apoptotic protease activating factor 1 0.0049 0.0267 0.0409
Onchocerca volvulus 0.0056 0.0372 0.1041
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.1172 0.2426
Loa Loa (eye worm) hypothetical protein 0.0084 0.0758 0.0681
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.1172 0.2426
Loa Loa (eye worm) glutaminase 0.0271 0.336 0.3305
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0256 0.3143 0.6817
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0139 0.1518 0.3196
Brugia malayi Peptidase family M13 containing protein 0.0114 0.1172 0.1098
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0317 0.0713
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0053 0.0317 0.0693
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0317 0.0713
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0758 0.0681
Loa Loa (eye worm) hypothetical protein 0.0086 0.0786 0.0709
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0256 0.3143 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.1172 0.4065
Schistosoma mansoni hypothetical protein 0.0049 0.0267 0.0583
Echinococcus granulosus apoptotic protease activating factor 1 0.0049 0.0267 0.0409
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0317 0.0713

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.13 uM kg-1 In vivo effective dose against angiotensin I induced pressor response after intravenous administration in normotensive rats ChEMBL. No reference
I50 (binding) = 16 nM In vitro inhibitory activity of the compound against angiotensin converting enzyme (ACE) in rat was determined ChEMBL. No reference
I50 (binding) = 55 nM In vitro inhibitory activity of the compound against neutral endopeptidase (NEP) was determined ChEMBL. No reference
IC50 (binding) = 16 nM In vitro inhibitory activity of the compound against angiotensin converting enzyme (ACE) in rat was determined ChEMBL. No reference
IC50 (binding) = 55 nM In vitro inhibitory activity of the compound against neutral endopeptidase (NEP) was determined ChEMBL. No reference

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

No literature references available for this target.

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