TDR Targets

Basic information

Technical information

TDR Targets ID: 1345158
Name: N-(5-chloro-2-cyanophenyl)-2-[[4-cyclohexyl-5 -(1-dimethylaminopropyl)-1,2,4-triazol-3-yl]s ulfanyl]acetamide
MW: 461.023 | Formula: C22H29ClN6OS
H donors: 1 H acceptors: 4 LogP: 4.58 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCC(c1nnc(n1C1CCCCC1)SCC(=O)Nc1cc(Cl)ccc1C#N)N(C)C
InChi: 1S/C22H29ClN6OS/c1-4-19(28(2)3)21-26-27-22(29(21)17-8-6-5-7-9-17)31-14-20(30)25-18-12-16(23)11-10-15(18)13-24/h10-12,17,19H,4-9,14H2,1-3H3,(H,25,30)
InChiKey: LLHYUECVYJJZJW-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-(5-chloro-2-cyano-phenyl)-2-[[4-cyclohexyl-5-(1-dimethylaminopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(5-chloro-2-cyanophenyl)-2-[[4-cyclohexyl-5-(1-dimethylaminopropyl)-1,2,4-triazol-3-yl]thio]acetamide
N-(5-chloro-2-cyano-phenyl)-2-[[4-cyclohexyl-5-(1-dimethylaminopropyl)-1,2,4-triazol-3-yl]thio]acetamide
N-(5-chloro-2-cyano-phenyl)-2-[[4-cyclohexyl-5-(1-dimethylaminopropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide
T5307588
MLS000334777
SMR000249535

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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.018	0.376	0.376
Leishmania major	cathepsin L-like protease	0.0315	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0315	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0168	0.3216	0.3216
Plasmodium vivax	vivapain-3	0.018	0.376	0.3281
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Schistosoma mansoni	cathepsin s	0.0113	0.0713	0.0713
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.018	0.376	0.376
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0713	0.0713
Echinococcus granulosus	cathepsin L	0.018	0.376	0.0802
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0315	1	1
Entamoeba histolytica	cysteine protease, putative	0.0315	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Toxoplasma gondii	cathepsin CPL	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0315	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0713	0.0713
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Onchocerca volvulus		0.0315	1	1
Onchocerca volvulus		0.0315	1	1
Brugia malayi	cathepsin L-like precursor	0.0202	0.48	0.4401
Leishmania major	cathepsin L-like protease	0.0315	1	1
Brugia malayi	Cathepsin L-like precursor	0.0315	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0202	0.48	0.48
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Plasmodium vivax	vivapain-2	0.0315	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0315	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0315	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.018	0.376	0.376
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.018	0.376	0.3281
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.018	0.376	0.376
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0168	0.3216	0.3216
Brugia malayi	Papain family cysteine protease containing protein	0.0315	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0113	0.0713	0.0713
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Brugia malayi	Cathepsin L-like precursor	0.0202	0.48	0.4401
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0202	0.48	0.48
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Brugia malayi	Cathepsin L-like precursor	0.0315	1	1
Onchocerca volvulus		0.0315	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0315	1	1
Giardia lamblia	Cathepsin B precursor	0.0098	0	0.5
Leishmania major	cathepsin L-like protease	0.0315	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.018	0.376	0.0802
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Brugia malayi	Cathepsin L-like precursor	0.0315	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0168	0.3216	0.3216
Loa Loa (eye worm)	hypothetical protein	0.0202	0.48	0.48
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Echinococcus granulosus	cathepsin l1	0.0202	0.48	0.2335
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0315	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0315	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0113	0.0713	0.0713
Echinococcus multilocularis	cathepsin L cysteine protease	0.0315	1	1
Echinococcus granulosus	cathepsin l1	0.0315	1	1
Leishmania major	cathepsin L-like protease	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.018	0.376	0.376
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.018	0.376	0.376
Leishmania major	cysteine peptidase A (CPA)	0.0315	1	1
Giardia lamblia	Cathepsin B precursor	0.0098	0	0.5
Loa Loa (eye worm)	cysteine protease	0.0315	1	1
Onchocerca volvulus		0.0315	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0315	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.48	0.48
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0315	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0202	0.48	0.48
Trypanosoma cruzi	cysteine peptidase, putative	0.0315	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0202	0.48	0.1667
Brugia malayi	cathepsin B-like cysteine proteinase	0.0168	0.3216	0.2695
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0315	1	1
Loa Loa (eye worm)	fibroinase	0.0315	1	1
Onchocerca volvulus		0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.018	0.376	0.376
Leishmania major	cathepsin L-like protease	0.0315	1	1
Echinococcus multilocularis	cysteine protease	0.0315	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.018	0.376	0.376
Trypanosoma cruzi	cysteine protease, putative	0.018	0.376	0.376
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Brugia malayi	Cathepsin L-like precursor	0.0202	0.48	0.4401
Echinococcus multilocularis	cathepsin L cysteine protease	0.0315	1	1
Leishmania major	cathepsin L-like protease	0.0315	1	1
Plasmodium vivax	unspecified product	0.018	0.376	0.3281
Trypanosoma cruzi	cysteine peptidase, putative	0.0315	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Brugia malayi	Cathepsin L-like precursor	0.0315	1	1
Onchocerca volvulus		0.0315	1	1
Loa Loa (eye worm)	ctsf protein	0.0315	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.018	0.376	0.376
Loa Loa (eye worm)	hypothetical protein	0.0168	0.3216	0.3216
Echinococcus multilocularis	cysteine protease	0.0315	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.018	0.376	0.3281
Brugia malayi	Cathepsin L-like precursor	0.0315	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0315	1	1
Loa Loa (eye worm)	hypothetical protein	0.0315	1	1
Plasmodium vivax	vivapain-1	0.018	0.376	0.3281
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0202	0.48	0.48
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0713	0.0713
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0113	0.0713	0.0713
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0202	0.48	0.4401
Entamoeba histolytica	cysteine proteinase, putative	0.0315	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.018	0.376	0.376
Onchocerca volvulus		0.0315	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0168	0.3216	0.3216
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.48	0.48
Echinococcus granulosus	cysteine protease	0.018	0.376	0.0802
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0315	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Giardia lamblia	Cathepsin B precursor	0.0098	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0315	1	1
Echinococcus multilocularis	cathepsin L	0.018	0.376	0.0802
Leishmania major	cathepsin L-like protease	0.0315	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0315	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0315	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0168	0.3216	0.3216
Leishmania major	cathepsin L-like protease	0.0315	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0315	1	1
Plasmodium vivax	vivapain-2	0.0315	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0315	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.018	0.376	0.376
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0315	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5221 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1447503

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 1345158