TDR Targets

Basic information

Technical information

TDR Targets ID: 1435108
Name: N-(1,3-benzodioxol-5-yl)-3-([1,2,4]triazolo[4 ,5-a]pyridin-3-ylsulfanyl)propanamide
MW: 342.372 | Formula: C16H14N4O3S
H donors: 1 H acceptors: 3 LogP: 2.64 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc2c(c1)OCO2)CCSc1nnc2n1cccc2
InChi: 1S/C16H14N4O3S/c21-15(17-11-4-5-12-13(9-11)23-10-22-12)6-8-24-16-19-18-14-3-1-2-7-20(14)16/h1-5,7,9H,6,8,10H2,(H,17,21)
InChiKey: BRDOOVJHFKJEHU-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

N-(1,3-benzodioxol-5-yl)-3-([1,2,4]triazolo[4,5-a]pyridin-3-ylthio)propanamide
N-(1,3-benzodioxol-5-yl)-3-([1,2,4]triazolo[4,5-a]pyridin-3-ylthio)propionamide
MLS001018247
SMR000354478
T0501-1471
Oprea1_807688
ZINC03189371

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

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
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0045	1	1
Brugia malayi	cathepsin L-like precursor	0.003	0.5481	0.5481
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Brugia malayi	Cathepsin L-like precursor	0.0045	1	1
Entamoeba histolytica	cysteine protease, putative	0.0045	1	1
Brugia malayi	Cathepsin L-like precursor	0.0045	1	1
Brugia malayi	Cathepsin L-like precursor	0.003	0.5481	0.5481
Entamoeba histolytica	cysteine proteinase, putative	0.0045	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.5481	0.5481
Leishmania major	cathepsin L-like protease	0.0045	1	0.5
Echinococcus granulosus	cathepsin L	0.0023	0.3373	0.3373
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0045	1	1
Echinococcus multilocularis	cysteine protease	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0045	1	1
Brugia malayi	Cathepsin L-like precursor	0.0045	1	1
Plasmodium vivax	vivapain-2	0.0045	1	1
Brugia malayi	Cathepsin L-like precursor	0.0045	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.085	0.085
Trypanosoma cruzi	cruzipain precursor, putative	0.0045	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.085	0.085
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0045	1	1
Echinococcus multilocularis	cathepsin L	0.0023	0.3373	0.3373
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0023	0.3373	0.2757
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.003	0.5481	0.5061
Schistosoma mansoni	cathepsin F (C01 family)	0.0045	1	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0015	0.085	0.085
Onchocerca volvulus		0.003	0.5481	0.5481
Onchocerca volvulus		0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0023	0.3373	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Onchocerca volvulus		0.0045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0045	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.5481	0.5481
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Plasmodium vivax	unspecified product	0.0023	0.3373	0.2757
Loa Loa (eye worm)	fibroinase	0.0045	1	1
Toxoplasma gondii	cathepsin CPL	0.0045	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0023	0.3373	0.2757
Trypanosoma cruzi	cysteine proteinase, putative	0.0023	0.3373	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Onchocerca volvulus		0.0045	1	1
Plasmodium vivax	vivapain-3	0.0023	0.3373	0.2757
Leishmania major	cathepsin L-like protease	0.0045	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.5481	0.5481
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Brugia malayi	Cathepsin L-like precursor	0.0015	0.085	0.085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0045	1	0.5
Echinococcus granulosus	cathepsin l1	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Leishmania major	cathepsin L-like protease	0.0045	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	1	1
Brugia malayi	Cathepsin L-like precursor	0.0045	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0023	0.3373	0.3373
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.3373	0.3373
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0023	0.3373	0.3373
Leishmania major	cathepsin L-like protease	0.0045	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0045	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0015	0.085	0.085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.5481	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0045	1	1
Echinococcus granulosus	cathepsin l1	0.003	0.5481	0.5481
Plasmodium vivax	vivapain-2	0.0045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0045	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.3373	0.2757
Schistosoma mansoni	cathepsin F (C01 family)	0.0045	1	1
Onchocerca volvulus		0.0045	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0045	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0045	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.3373	0.3373
Echinococcus granulosus	cathepsin L cysteine protease	0.0023	0.3373	0.3373
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0023	0.3373	0.3373
Onchocerca volvulus		0.0045	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.5481	0.5481
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0045	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0045	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0045	1	1
Echinococcus granulosus	cysteine protease	0.0023	0.3373	0.3373
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Plasmodium vivax	vivapain-1	0.0023	0.3373	0.2757
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0045	1	1
Echinococcus multilocularis	cysteine protease	0.0045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Schistosoma mansoni	cathepsin s	0.0015	0.085	0.085
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.5481	0.5481
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.5481	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Brugia malayi	Cathepsin L-like precursor	0.003	0.5481	0.5481
Loa Loa (eye worm)	ctsf protein	0.0045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.085	0.085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.5481	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0045	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	1	1
Loa Loa (eye worm)	cysteine protease	0.0045	1	1
Leishmania major	cathepsin L-like protease	0.0045	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Leishmania major	cathepsin L-like protease	0.0045	1	0.5
Leishmania major	cathepsin L-like protease	0.0045	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	1	1
Onchocerca volvulus		0.0045	1	1
Leishmania major	cathepsin L-like protease	0.0045	1	0.5
Onchocerca volvulus		0.0045	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0045	1	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0015	0.085	0.085
Entamoeba histolytica	cysteine proteinase, putative	0.0045	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	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: CHEMBL1579015

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 1435108