TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.458 | Formula: C24H24N2O4
H donors: 2 H acceptors: 4 LogP: 3.82 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ncc(cc1c1cccc(c1)C)C(=O)N[C@H](c1ccccc1C)CC(=O)O
InChi: 1S/C24H24N2O4/c1-15-7-6-9-17(11-15)20-12-18(14-25-24(20)30-3)23(29)26-21(13-22(27)28)19-10-5-4-8-16(19)2/h4-12,14,21H,13H2,1-3H3,(H,26,29)(H,27,28)/t21-/m0/s1
InChiKey: UVRNYFQVJGQUPP-NRFANRHFSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
Candida albicans	one of three Carboxypeptidase Y-like genes	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
Echinococcus multilocularis	lysosomal protective protein	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 brucei gambiense	serine carboxypeptidase III precursor, 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
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
Trypanosoma cruzi	serine carboxypeptidase (CBP1), 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
Echinococcus granulosus	family S10 non peptidase ue S10 family	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
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	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 brucei	serine peptidase, Clan SC, Family S10	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 cruzi	serine carboxypeptidase (CBP1), putative	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
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
Candida albicans	one of three Carboxypeptidase Y-like genes	Get druggable targets OG5_126663	All targets in OG5_126663
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
Brugia malayi	Serine carboxypeptidase F41C3.5 precursor	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
Trypanosoma brucei gambiense	serine carboxypeptidase III precursor, putative,serine peptidase, Clan SC, Family S10	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
Onchocerca volvulus	Uncharacterized serine carboxypeptidase homolog	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
Trypanosoma congolense	serine peptidase, Clan SC, Family S10	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
Candida albicans	hypothetical protein	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 cruzi	serine peptidase, Clan SC, Family S10, putative	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0169	0.197	0.197
Toxoplasma gondii	histone deacetylase HDAC3	0.055	0.6867	1
Echinococcus granulosus	histone deacetylase 7	0.0186	0.2179	0.0781
Trichomonas vaginalis	histone deacetylase, putative	0.055	0.6867	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1516	0.1516
Echinococcus multilocularis	acetylcholinesterase	0.0794	1	1
Brugia malayi	Histone deacetylase family protein	0.0186	0.2179	0.0781
Brugia malayi	Histone deacetylase family protein	0.0186	0.2179	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1516	0.1516
Schistosoma mansoni	histone deacetylase	0.055	0.6867	0.6307
Echinococcus granulosus	nuclear receptor co repressor related ncor	0.0159	0.1832	0.0373
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.055	0.6867	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1516	0.1516
Trypanosoma brucei	histone deacetylase, putative	0.0186	0.2179	0.0426
Echinococcus multilocularis	histone deacetylase 3	0.055	0.6867	0.6307
Echinococcus granulosus	acetylcholinesterase	0.0794	1	1
Entamoeba histolytica	histone deacetylase, putative	0.055	0.6867	0.5
Plasmodium vivax	histone deacetylase 1, putative	0.055	0.6867	1
Echinococcus granulosus	histone deacetylase	0.0186	0.2179	0.0781
Schistosoma mansoni	histone deacetylase 4 5	0.0186	0.2179	0.0781
Trypanosoma cruzi	histone deacetylase, putative	0.0186	0.2179	0.0426
Trichomonas vaginalis	histone deacetylase, putative	0.055	0.6867	1
Leishmania major	histone deacetylase, putative	0.055	0.6867	1
Loa Loa (eye worm)	hypothetical protein	0.0794	1	1
Brugia malayi	histone deacetylase 11	0.0169	0.197	0.0535
Trichomonas vaginalis	histone deacetylase, putative	0.055	0.6867	1
Echinococcus multilocularis	carboxylesterase 5A	0.0794	1	1
Loa Loa (eye worm)	carboxylesterase	0.0794	1	1
Echinococcus granulosus	acetylcholinesterase	0.0794	1	1
Leishmania major	histone deacetylase, putative	0.055	0.6867	1
Echinococcus granulosus	histone deacetylase 6	0.0186	0.2179	0.0781
Brugia malayi	histone deacetylase 1 (HD1)	0.055	0.6867	0.6307
Loa Loa (eye worm)	carboxylesterase	0.0134	0.1516	0.1516
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1516	0.1516
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1516	0.1516
Echinococcus multilocularis	histone deacetylase 6	0.0189	0.2224	0.0835
Brugia malayi	histone deacetylase 3 (HD3)	0.055	0.6867	0.6307
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.055	0.6867	1
Echinococcus granulosus	histone deacetylase 1	0.055	0.6867	0.6307
Echinococcus multilocularis	histone deacetylase 8	0.0169	0.197	0.0535
Echinococcus multilocularis	histone deacetylase 1	0.055	0.6867	0.6307
Plasmodium vivax	histone deacetylase 2, putative	0.0186	0.2179	0.0426
Echinococcus multilocularis	histone deacetylase 6	0.0186	0.2179	0.0781
Brugia malayi	Histone deacetylase 1	0.055	0.6867	0.6307
Trypanosoma cruzi	histone deacetylase 1, putative	0.055	0.6867	1
Brugia malayi	Carboxylesterase family protein	0.0794	1	1
Schistosoma mansoni	histone deacetylase 4 5	0.0186	0.2179	0.0781
Echinococcus multilocularis	acetylcholinesterase	0.0794	1	1
Loa Loa (eye worm)	histone deacetylase 7A	0.0186	0.2179	0.2179
Echinococcus multilocularis	histone deacetylase 6	0.0186	0.2179	0.0781
Schistosoma mansoni	histone deacetylase hda2	0.0169	0.197	0.0535
Trypanosoma cruzi	histone deacetylase 1, putative	0.055	0.6867	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0134	0.1516	0.5
Loa Loa (eye worm)	histone deacetylase 3	0.055	0.6867	0.6867
Echinococcus multilocularis	nuclear receptor co repressor related (ncor)	0.0159	0.1832	0.0373
Plasmodium vivax	histone deacetylase, putative	0.0186	0.2179	0.0426
Loa Loa (eye worm)	histone deacetylase	0.0186	0.2179	0.2179
Giardia lamblia	Histone deacetylase	0.055	0.6867	0.5
Echinococcus multilocularis	histone deacetylase	0.0186	0.2179	0.0781
Loa Loa (eye worm)	histone deacetylase 11	0.0169	0.197	0.197
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0134	0.1516	0.5
Trypanosoma brucei	histone deacetylase 4	0.0186	0.2179	0.0426
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.055	0.6867	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0134	0.1516	0.5
Toxoplasma gondii	histone deacetylase HDAC1	0.0186	0.2179	0.0426
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1516	0.1516
Loa Loa (eye worm)	histone deacetylase 1	0.055	0.6867	0.6867
Loa Loa (eye worm)	hypothetical protein	0.055	0.6867	0.6867
Echinococcus granulosus	histone deacetylase 8	0.0169	0.197	0.0535
Plasmodium falciparum	histone deacetylase 1	0.055	0.6867	1
Loa Loa (eye worm)	carboxylesterase	0.0134	0.1516	0.1516
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0794	1	1
Trypanosoma brucei	histone deacetylase 1	0.055	0.6867	1
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0169	0.197	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1516	0.1516
Trypanosoma brucei	histone deacetylase 3	0.0186	0.2179	0.0426
Loa Loa (eye worm)	hypothetical protein	0.002	0.0046	0.0046
Trypanosoma cruzi	histone deacetylase, putative	0.0186	0.2179	0.0426
Echinococcus granulosus	histone deacetylase 3	0.055	0.6867	0.6307
Echinococcus granulosus	carboxylesterase 5A	0.0794	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.055	0.6867	1
Trichomonas vaginalis	histone deacetylase, putative	0.055	0.6867	1
Trichomonas vaginalis	histone deacetylase, putative	0.055	0.6867	1
Loa Loa (eye worm)	hypothetical protein	0.0794	1	1
Echinococcus multilocularis	histone deacetylase 7	0.0186	0.2179	0.0781
Echinococcus granulosus	histone deacetylase 6	0.0186	0.2179	0.0781
Echinococcus granulosus	histone deacetylase 6	0.0189	0.2224	0.0835
Schistosoma mansoni	histone deacetylase	0.055	0.6867	0.6307
Trypanosoma cruzi	histone deacetylase, putative	0.0186	0.2179	0.0426
Mycobacterium ulcerans	carboxylesterase, LipT	0.0134	0.1516	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0794	1	1
Toxoplasma gondii	histone deacetylase HDAC2	0.055	0.6867	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0169	0.197	0.0535
Schistosoma mansoni	histone deacetylase hda2	0.0189	0.2224	0.0835

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4860 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

ChEMBL: CHEMBL3687770

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1990116