TDR Targets

Basic information

Technical information

TDR Targets ID: 714493
Name: 3-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-t riazol-3-yl]sulfanyl]propanoic acid
MW: 307.325 | Formula: C13H13N3O4S
H donors: 1 H acceptors: 4 LogP: 1.24 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCSc1nnc(n1C)c1ccc2c(c1)OCO2
InChi: 1S/C13H13N3O4S/c1-16-12(14-15-13(16)21-5-4-11(17)18)8-2-3-9-10(6-8)20-7-19-9/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChiKey: DNOKHVDZEOPQDS-UHFFFAOYSA-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

3-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]thio]propanoic acid
3-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]thio]propionic acid
BAS 07331129

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0888	0.0734	0.1311
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Echinococcus multilocularis	cathepsin b	0.2155	0.5599	1
Onchocerca volvulus		0.1297	0.2307	1
Onchocerca volvulus		0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0865	0.0645	0.2797
Brugia malayi	Cathepsin L-like precursor	0.1297	0.2307	0.412
Brugia malayi	Cathepsin L-like precursor	0.1297	0.2307	0.412
Trypanosoma cruzi	cysteine peptidase, putative	0.3302	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1297	0.2307	0.412
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Leishmania major	cathepsin L-like protease	0.3302	1	1
Echinococcus multilocularis	cathepsin b	0.2155	0.5599	1
Entamoeba histolytica	cysteine proteinase, putative	0.1297	0.2307	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.3302	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.3302	1	1
Echinococcus multilocularis	cysteine protease	0.1297	0.2307	0.412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0888	0.0734	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2155	0.5599	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Echinococcus granulosus	cathepsin b	0.2155	0.5599	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1297	0.2307	0.412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Entamoeba histolytica	cysteine proteinase, putative	0.0888	0.0734	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Loa Loa (eye worm)	hypothetical protein	0.0888	0.0734	0.0179
Leishmania major	cathepsin L-like protease	0.1297	0.2307	0.1776
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1297	0.2307	0.3354
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Loa Loa (eye worm)	fibroinase	0.1297	0.2307	0.3354
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Leishmania major	cathepsin L-like protease	0.1297	0.2307	0.1776
Toxoplasma gondii	cathepsin CPL	0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.2291	0.612	0.612
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0865	0.0645	0.1152
Brugia malayi	cathepsin L-like precursor	0.0888	0.0734	0.1311
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1297	0.2307	0.412
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2155	0.5599	1
Plasmodium vivax	vivapain-2	0.1297	0.2307	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1297	0.2307	0.412
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1297	0.2307	1
Onchocerca volvulus		0.1297	0.2307	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.2155	0.5599	1
Brugia malayi	Cathepsin L-like precursor	0.1297	0.2307	0.412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Onchocerca volvulus		0.1297	0.2307	1
Leishmania major	cathepsin L-like protease	0.3302	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.2155	0.5599	0.5599
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1297	0.2307	0.412
Giardia lamblia	Cathepsin B precursor	0.0865	0.0645	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2155	0.5599	1
Giardia lamblia	Cathepsin B precursor	0.0865	0.0645	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.1297	0.2307	0.412
Leishmania major	cathepsin L-like protease	0.1297	0.2307	0.1776
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1297	0.2307	1
Entamoeba histolytica	cysteine proteinase, putative	0.1297	0.2307	1
Giardia lamblia	Cathepsin B precursor	0.0865	0.0645	0.5
Plasmodium vivax	vivapain-2	0.1297	0.2307	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0865	0.0645	0.0645
Echinococcus granulosus	cathepsin b	0.2155	0.5599	1
Brugia malayi	Cathepsin L-like precursor	0.0888	0.0734	0.1311
Echinococcus granulosus	cathepsin l1	0.1297	0.2307	0.412
Brugia malayi	Cathepsin L-like precursor	0.1297	0.2307	0.412
Onchocerca volvulus	Cathepsin L homolog	0.1297	0.2307	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1297	0.2307	0.3354
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1297	0.2307	0.412
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Onchocerca volvulus		0.1297	0.2307	1
Entamoeba histolytica	cysteine protease, putative	0.1297	0.2307	1
Loa Loa (eye worm)	ctsf protein	0.1297	0.2307	0.3354
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0888	0.0734	0.1311
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1297	0.2307	1
Loa Loa (eye worm)	hypothetical protein	0.0888	0.0734	0.0179
Brugia malayi	Cathepsin L-like precursor	0.1297	0.2307	0.412
Leishmania major	cathepsin L-like protease	0.1297	0.2307	0.1776
Brugia malayi	cathepsin B-like cysteine proteinase	0.2155	0.5599	1
Echinococcus granulosus	cathepsin l1	0.0888	0.0734	0.1311
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Leishmania major	cathepsin L-like protease	0.1297	0.2307	0.1776
Onchocerca volvulus		0.1297	0.2307	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.2892	0.8427	0.8427
Onchocerca volvulus	Cathepsin L homolog	0.1297	0.2307	1
Brugia malayi	Cathepsin L-like precursor	0.0888	0.0734	0.1311
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0865	0.0645	0.0645
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Loa Loa (eye worm)	hypothetical protein	0.1297	0.2307	0.3354
Loa Loa (eye worm)	hypothetical protein	0.2155	0.5599	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1297	0.2307	0.2307
Onchocerca volvulus	Cathepsin F homolog	0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Leishmania major	cysteine peptidase A (CPA)	0.1297	0.2307	0.1776
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3302	1	1
Onchocerca volvulus		0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Loa Loa (eye worm)	cysteine protease	0.1297	0.2307	0.3354
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0888	0.0734	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.3302	1	1
Echinococcus multilocularis	cysteine protease	0.1297	0.2307	0.412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1297	0.2307	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Loa Loa (eye worm)	hypothetical protein	0.0888	0.0734	0.0179
Echinococcus multilocularis	cathepsin L cysteine protease	0.1297	0.2307	0.412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1297	0.2307	1
Brugia malayi	Cathepsin L-like precursor	0.1297	0.2307	0.412
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1297	0.2307	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1297	0.2307	0.412

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 714493