TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.509 | Formula: C21H19NO5S2
H donors: 3 H acceptors: 4 LogP: 5.32 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1c(OCc2ccc(cc2)/C=C/2\SC(=S)NC2=O)ccc(c1O)C(=O)O
InChi: 1S/C21H19NO5S2/c1-2-3-14-16(9-8-15(18(14)23)20(25)26)27-11-13-6-4-12(5-7-13)10-17-19(24)22-21(28)29-17/h4-10,23H,2-3,11H2,1H3,(H,25,26)(H,22,24,28)/b17-10-
InChiKey: HDBWMGZLYXIPTD-YVLHZVERSA-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 D	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium falciparum	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	pepsinogen, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	aspartic protease BmAsp-2	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin II	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	aspartyl proteinase, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	Cathepsin D precursor, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Pepsinogen A1, related	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium hominis	aspartyl protease precursor	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin I	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	plasmepsin	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Babesia bovis	eukaryotic aspartyl protease family protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	aspartyl protease, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl protease ASP1	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin X	cathepsin D	412 aa	339 aa	28.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0017	0.0131	0.0077
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0013	0.0076	0.0092
Entamoeba histolytica	recQ family helicase, putative	0.0017	0.0131	0.0158
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0455	0.0402
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.0795	0.0959
Echinococcus multilocularis	inositol monophosphatase 1	0.0034	0.0406	0.0353
Plasmodium vivax	aspartyl proteinase, putative	0.0014	0.0084	0.0101
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0014	0.0084	0.0101
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0084	0.0084
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0131	0.0067
Echinococcus multilocularis	geminin	0.0158	0.2353	0.2311
Trichomonas vaginalis	inositol monophosphatase, putative	0.0034	0.0406	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0025	0.026	0.0314
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0108	0.1575	0.1529
Giardia lamblia	Sgs1 DNA helicase, putative	0.0017	0.0131	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0084	0.0101
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0017	0.0131	0.0058
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.0885	0.1069
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0131	0.0158
Toxoplasma gondii	aspartyl protease	0.0014	0.0084	0.0101
Schistosoma mansoni	DNA helicase recq1	0.0017	0.0131	0.0131
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0533	0.8283	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0108	0.1575	0.1771
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0131	0.0067
Echinococcus multilocularis	microtubule associated protein 2	0.0642	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0084	0.0084
Echinococcus multilocularis	neuropeptide receptor A26	0.043	0.6656	0.6638
Brugia malayi	Bloom's syndrome protein homolog	0.0017	0.0131	0.0067
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0017	0.0131	0.0158
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0108	0.1575	0.1529
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0014	0.0084	0.001
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0108	0.1575	1
Echinococcus granulosus	lamin	0.0025	0.026	0.0206
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0017	0.0131	0.0077
Echinococcus multilocularis	musashi	0.0025	0.026	0.0206
Schistosoma mansoni	aldehyde dehydrogenase	0.0108	0.1575	0.1575
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0048	0.0057
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0017	0.0131	0.0077
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0034	0.0406	0.049
Schistosoma mansoni	hypothetical protein	0.0158	0.2353	0.2353
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0533	0.8283	1
Echinococcus multilocularis	neuropeptide s receptor	0.043	0.6656	0.6638
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.2609	0.2609
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0533	0.8283	1
Schistosoma mansoni	inositol monophosphatase	0.0034	0.0406	0.0406
Brugia malayi	Intermediate filament tail domain containing protein	0.0025	0.026	0.0224
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0084	0.0084
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.0795	0.0959
Plasmodium falciparum	plasmepsin VI	0.0059	0.0795	0.0867
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0533	0.8283	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0048	0.0057
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0533	0.8283	0.8274
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.0885	0.0835
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0034	0.0406	0.0337
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0034	0.0406	0.049
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0084	0.0101
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0533	0.8283	0.8283
Onchocerca volvulus		0.0025	0.026	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0017	0.0131	0.0077
Plasmodium falciparum	plasmepsin I	0.0059	0.0795	0.0867
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0034	0.0406	0.0337
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0533	0.8283	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0108	0.1575	1
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0533	0.8283	0.8274
Toxoplasma gondii	aldehyde dehydrogenase	0.0108	0.1575	0.1901
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0885	0.0925
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0533	0.8283	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0084	0.0084
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0131	0.0158
Echinococcus granulosus	geminin	0.0158	0.2353	0.2311
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0084	0.0084
Brugia malayi	hypothetical protein	0.0014	0.0084	0.001
Schistosoma mansoni	memapsin-2 (A01 family)	0.0014	0.0084	0.0084
Brugia malayi	aspartic protease BmAsp-1, identical	0.0014	0.0084	0.001
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0084	0.0084
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.0795	0.0959
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.0795	0.0959
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0034	0.0406	0.0337
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0031	0.0349	0.5
Plasmodium falciparum	plasmepsin IV	0.0059	0.0795	0.0867
Onchocerca volvulus		0.0025	0.026	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0533	0.8283	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0084	0.0084
Schistosoma mansoni	aldehyde dehydrogenase	0.0108	0.1575	0.1575
Brugia malayi	Pepsin A precursor	0.0014	0.0084	0.001
Schistosoma mansoni	intermediate filament proteins	0.0025	0.026	0.026
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0885	0.0925
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0455	0.0402
Schistosoma mansoni	lamin	0.0025	0.026	0.026
Brugia malayi	Inositol-1	0.0034	0.0406	0.0402
Schistosoma mansoni	lamin	0.0025	0.026	0.026
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.0885	0.0885
Echinococcus granulosus	inositol monophosphatase 1	0.0034	0.0406	0.0353
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0533	0.8283	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0533	0.8283	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.0885	0.1069
Brugia malayi	intermediate filament protein	0.0025	0.026	0.0224
Echinococcus granulosus	intermediate filament protein	0.0025	0.026	0.0206
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0108	0.1575	1
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0014	0.0084	0.0101
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.0885	0.0835
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0084	0.0084
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0034	0.0406	0.5
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.0795	0.0744
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.0795	0.0795
Treponema pallidum	ATP-dependent DNA helicase	0.0009	0	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0025	0.026	0.0314
Echinococcus granulosus	bloom syndrome protein	0.0017	0.0131	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0084	0.0101
Plasmodium vivax	plasmepsin V, putative	0.0014	0.0084	0.0101
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0034	0.0406	0.0337
Schistosoma mansoni	DNA helicase recq5	0.0017	0.0131	0.0131
Brugia malayi	aspartic protease BmAsp-2, identical	0.0014	0.0084	0.001
Echinococcus multilocularis	bloom syndrome protein	0.0017	0.0131	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0795	0.0959
Loa Loa (eye worm)	intermediate filament protein	0.0025	0.026	0.0314
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0017	0.0131	0.0058
Echinococcus granulosus	lamin dm0	0.0025	0.026	0.0206
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0533	0.8283	1
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0084	0.0101
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.0885	0.0925
Loa Loa (eye worm)	inositol-1	0.0034	0.0406	0.049
Loa Loa (eye worm)	aspartyl protease 6	0.0014	0.0084	0.0101
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0084	0.0101
Echinococcus multilocularis	lamin	0.0025	0.026	0.0206
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0034	0.0406	0.0337
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0533	0.8283	1
Echinococcus granulosus	neuropeptide s receptor	0.043	0.6656	0.6638
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0533	0.8283	1
Plasmodium falciparum	plasmepsin II	0.0059	0.0795	0.0867
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.0885	0.0986
Echinococcus multilocularis	lamin dm0	0.0025	0.026	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0055	0.0066
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.0795	0.0959
Schistosoma mansoni	microtubule-associated protein tau	0.0642	1	1
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0533	0.8283	1
Toxoplasma gondii	aspartyl protease ASP3	0.0014	0.0084	0.0101
Echinococcus granulosus	neuropeptide receptor A26	0.043	0.6656	0.6638
Brugia malayi	hypothetical protein	0.0014	0.0084	0.001
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0253	0.0305
Loa Loa (eye worm)	RecQ helicase	0.0017	0.0131	0.0158
Schistosoma mansoni	inositol monophosphatase	0.0034	0.0406	0.0406
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0533	0.8283	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0108	0.1575	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.0795	0.0744
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0034	0.0406	0.0337
Schistosoma mansoni	hypothetical protein	0.0158	0.2353	0.2353
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.2609	0.2609
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0885	0.0925
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0131	0.0158
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.0795	0.0814

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.13 uM	In vitro inhibition of cathepsin D.	ChEMBL.	No reference
IC50 (binding)	= 5.13 uM	In vitro inhibition of cathepsin D.	ChEMBL.	No reference
Inhibition (binding)	= 2 %	Compound was evaluated for the inhibition of leucine amino peptidase.	ChEMBL.	No reference
Inhibition (binding)	= 2 %	Compound was evaluated for the inhibition of leucine amino peptidase.	ChEMBL.	No reference
Inhibition (functional)	= 6.7 %	Evaluated for the inhibition of fluorescence quenching before the release of 7-amido-4-methylcourmarin (AMC).	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: CHEMBL304801

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 112257