Detailed information for compound 1960638

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.336 | Formula: C17H18N2O3
  • H donors: 2 H acceptors: 4 LogP: 2.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@@H](c1ccccc1C)NC(=O)c1nccc(c1)C
  • InChi: 1S/C17H18N2O3/c1-11-7-8-18-15(9-11)17(22)19-14(10-16(20)21)13-6-4-3-5-12(13)2/h3-9,14H,10H2,1-2H3,(H,19,22)(H,20,21)/t14-/m0/s1
  • InChiKey: WVEMYUYQMPFNEX-AWEZNQCLSA-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 cathepsin A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Echinococcus granulosus lysosomal protective protein Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma japonicum Lysosomal protective protein precursor, putative Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative Get druggable targets OG5_126663 All targets in OG5_126663
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma japonicum expressed protein Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania mexicana serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Echinococcus granulosus family S10 non peptidase ue S10 family Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei gambiense serine carboxypeptidase III precursor, putative Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma mansoni family S10 unassigned peptidase (S10 family) Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania braziliensis serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans hypothetical protein Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma japonicum ko:K01287 carboxypeptidase C [EC3.4.16.5], putative Get druggable targets OG5_126663 All targets in OG5_126663
Echinococcus multilocularis lysosomal protective protein Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei gambiense serine carboxypeptidase III precursor, putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania donovani serine carboxypeptidase (CBP1), putative Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei gambiense serine carboxypeptidase III precursor, putative Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma congolense serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Echinococcus multilocularis family S10 non peptidase ue (S10 family) Get druggable targets OG5_126663 All targets in OG5_126663
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania infantum serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei gambiense serine carboxypeptidase III precursor, putative Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) Get druggable targets OG5_126663 All targets in OG5_126663
Brugia malayi Serine carboxypeptidase F41C3.5 precursor Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663

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
Giardia lamblia Ribonuclease H 0.0082 0.2291 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0082 0.2291 1
Trypanosoma brucei ingi protein (ORF1) 0.0089 0.2529 0.2529
Schistosoma mansoni phosphoglucomutase 0.0082 0.2291 0.2291
Onchocerca volvulus Ribonuclease H1 homolog 0.0082 0.2291 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0082 0.2291 0.5
Brugia malayi RNase H family protein 0.0082 0.2291 1
Toxoplasma gondii ribonuclease HI protein 0.0082 0.2291 0.5
Treponema pallidum ribonuclease H (rnhA) 0.0082 0.2291 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0082 0.2291 1
Brugia malayi RNase H family protein 0.0082 0.2291 1
Trichomonas vaginalis ribonuclease H1, putative 0.0082 0.2291 0.5
Leishmania major ribonuclease H1, putative 0.0082 0.2291 1
Trypanosoma brucei ribonuclease H1 0.0082 0.2291 0.2291
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5
Trypanosoma brucei RNA helicase, putative 0.0306 1 1
Schistosoma mansoni phosphoglucomutase 0.0082 0.2291 0.2291
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0089 0.2529 0.2529
Echinococcus granulosus ribonuclease H1 0.0082 0.2291 1
Trypanosoma brucei hypothetical protein, conserved 0.0089 0.2529 0.2529
Trypanosoma brucei unspecified product 0.0089 0.2529 0.2529
Brugia malayi RNase H family protein 0.0082 0.2291 1
Echinococcus multilocularis ribonuclease H1 0.0082 0.2291 1
Trypanosoma brucei ingi protein (ORF1) 0.0089 0.2529 0.2529
Schistosoma mansoni phosphoglucomutase 0.0082 0.2291 0.2291

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4350 nM BindingDB_Patents: Inhibition Assay. The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 µM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 µM ebelactone B (Sigma, #E0886)). 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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