TDR Targets

Basic information

Technical information

TDR Targets ID: 1253884
Name: 2-[[5-[[(4-chlorophenyl)amino]methyl]-4-methy l-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
MW: 293.775 | Formula: C12H12ClN5S
H donors: 1 H acceptors: 3 LogP: 2.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#CCSc1nnc(n1C)CNc1ccc(cc1)Cl
InChi: 1S/C12H12ClN5S/c1-18-11(16-17-12(18)19-7-6-14)8-15-10-4-2-9(13)3-5-10/h2-5,15H,7-8H2,1H3
InChiKey: RDZAXIHJZSNETQ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

2-[[5-[[(4-chlorophenyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]thio]acetonitrile
2-[[5-[[(4-chlorophenyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanenitrile
SMR000284271
ZINC04130568
ASN 02833694
MLS000688106

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Loa Loa (eye worm)	hypothetical protein	0.0477	0.3137	0.2376
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0371	0.1615	0.1615
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Brugia malayi	Cathepsin L-like precursor	0.0477	0.3137	0.3137
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0477	0.3137	0.2376
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Onchocerca volvulus		0.0477	0.3137	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0955	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0371	0.1615	0.1615
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Giardia lamblia	Cathepsin B precursor	0.0371	0.1615	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0477	0.3137	0.3137
Schistosoma mansoni	cathepsin F (C01 family)	0.0477	0.3137	0.3137
Giardia lamblia	Cathepsin B precursor	0.0371	0.1615	0.5
Echinococcus multilocularis	cysteine protease	0.0477	0.3137	0.3137
Leishmania major	cathepsin L-like protease	0.0477	0.3137	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Onchocerca volvulus	Cathepsin L homolog	0.0477	0.3137	1
Brugia malayi	Cathepsin L-like precursor	0.0477	0.3137	0.3137
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Leishmania major	cathepsin L-like protease	0.0477	0.3137	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0477	0.3137	0.3137
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0328	0.0998	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0955	1	1
Plasmodium vivax	vivapain-2	0.0477	0.3137	1
Loa Loa (eye worm)	hypothetical protein	0.0955	1	1
Echinococcus granulosus	cathepsin b	0.0955	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0955	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0477	0.3137	1
Echinococcus granulosus	cathepsin l1	0.0477	0.3137	0.3137
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Onchocerca volvulus		0.0477	0.3137	1
Loa Loa (eye worm)	ctsf protein	0.0477	0.3137	0.2376
Brugia malayi	Cathepsin L-like precursor	0.0328	0.0998	0.0998
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0371	0.1615	0.515
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0955	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0477	0.3137	0.3137
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0328	0.0998	0.0998
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Leishmania major	cysteine peptidase A (CPA)	0.0477	0.3137	1
Entamoeba histolytica	cysteine protease, putative	0.0477	0.3137	1
Echinococcus multilocularis	cysteine protease	0.0477	0.3137	0.3137
Echinococcus multilocularis	cathepsin L cysteine protease	0.0477	0.3137	0.3137
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0477	0.3137	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Echinococcus multilocularis	cathepsin b	0.0955	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Echinococcus granulosus	cathepsin b	0.0955	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0955	1	1
Loa Loa (eye worm)	cysteine protease	0.0477	0.3137	0.2376
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0477	0.3137	0.3137
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0477	0.3137	0.3137
Entamoeba histolytica	cysteine proteinase, putative	0.0477	0.3137	1
Plasmodium vivax	vivapain-2	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Leishmania major	cathepsin L-like protease	0.0477	0.3137	1
Giardia lamblia	Cathepsin B precursor	0.0371	0.1615	0.5
Echinococcus multilocularis	cathepsin b	0.0955	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0477	0.3137	0.3137
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Loa Loa (eye worm)	fibroinase	0.0477	0.3137	0.2376
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Onchocerca volvulus		0.0477	0.3137	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0477	0.3137	0.3137
Onchocerca volvulus	Cathepsin L homolog	0.0477	0.3137	1
Entamoeba histolytica	cysteine proteinase, putative	0.0328	0.0998	0.3182
Leishmania major	cathepsin L-like protease	0.0477	0.3137	1
Brugia malayi	Cathepsin L-like precursor	0.0477	0.3137	0.3137
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Brugia malayi	Cathepsin L-like precursor	0.0477	0.3137	0.3137
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0328	0.0998	0.0998
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0328	0.0998	0.0998
Onchocerca volvulus		0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Echinococcus granulosus	cathepsin l1	0.0328	0.0998	0.0998
Entamoeba histolytica	cysteine proteinase, putative	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Leishmania major	cathepsin L-like protease	0.0477	0.3137	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0477	0.3137	0.3137
Leishmania major	cathepsin L-like protease	0.0477	0.3137	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0477	0.3137	0.3137
Loa Loa (eye worm)	cathepsin B	0.0371	0.1615	0.0686
Leishmania major	cathepsin L-like protease	0.0477	0.3137	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0477	0.3137	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0477	0.3137	0.3137
Onchocerca volvulus		0.0477	0.3137	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Brugia malayi	Cathepsin L-like precursor	0.0477	0.3137	0.3137
Onchocerca volvulus		0.0477	0.3137	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0371	0.1615	0.515
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0477	0.3137	0.2376
Onchocerca volvulus		0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Brugia malayi	Papain family cysteine protease containing protein	0.0477	0.3137	0.3137
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0328	0.0998	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Leishmania major	cathepsin L-like protease	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Brugia malayi	cathepsin L-like precursor	0.0328	0.0998	0.0998
Trypanosoma cruzi	cysteine peptidase, putative	0.0477	0.3137	0.3137
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0477	0.3137	1
Brugia malayi	Cathepsin L-like precursor	0.0477	0.3137	0.3137
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Toxoplasma gondii	cathepsin CPL	0.0477	0.3137	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0477	0.3137	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0477	0.3137	1
Brugia malayi	Cathepsin L-like precursor	0.0328	0.0998	0.0998
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0477	0.3137	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.5131 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 100 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	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: CHEMBL1339901

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 1253884