TDR Targets

Basic information

Technical information

TDR Targets ID: 1389333
Name: 2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-tr iazol-3-yl)piperidin-1-yl]-N-(2-morpholin-4-y lphenyl)acetamide
MW: 458.62 | Formula: C23H34N6O2S
H donors: 1 H acceptors: 3 LogP: 2.24 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nnc(n1C(C)C)C1CCCN(C1)CC(=O)Nc1ccccc1N1CCOCC1
InChi: 1S/C23H34N6O2S/c1-17(2)29-22(25-26-23(29)32-3)18-7-6-10-27(15-18)16-21(30)24-19-8-4-5-9-20(19)28-11-13-31-14-12-28/h4-5,8-9,17-18H,6-7,10-16H2,1-3H3,(H,24,30)
InChiKey: ISHHPMUFGGIRHZ-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

2-[3-(4-isopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-piperidyl]-N-(2-morpholinophenyl)acetamide
2-[3-[4-isopropyl-5-(methylthio)-1,2,4-triazol-3-yl]-1-piperidinyl]-N-(2-morpholinophenyl)acetamide
2-[3-[4-isopropyl-5-(methylthio)-1,2,4-triazol-3-yl]-1-piperidyl]-N-(2-morpholinophenyl)acetamide
2-[3-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(2-morpholin-4-ylphenyl)ethanamide
ASN 10336855

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
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0273	1	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0273	1	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0273	1	1
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0273	1	1
Leishmania major	fk506-binding protein 1-like protein	0.0273	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0194	0.0194
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30	0.0038	0.1148	0.1148
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1148	0.1148
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0194	0.0194
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-33	0.0038	0.1148	0.1148
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0273	1	1
Echinococcus multilocularis		0.0038	0.1148	0.1148
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0194	0.0194
Echinococcus granulosus	FK506 binding protein 8 38 kDa	0.0038	0.1148	0.1148
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0194	0.0194
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0194	0.0194
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0194	0.0194
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0273	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0194	0.0194
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0194	0.0194
Leishmania major	peptidylprolyl isomerase-like protein	0.0273	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0194	0.0194
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0194	0.0194
Echinococcus multilocularis	fk506 binding protein	0.0273	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0194	0.0194
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0194	0.0194
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0273	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0194	0.0194
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0273	1	1
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0038	0.1148	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0194	0.0194
Loa Loa (eye worm)	FKBP5 protein	0.0273	1	1
Echinococcus multilocularis	ankyrin repeat protein	0.0173	0.6235	0.6235
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0273	1	1
Echinococcus multilocularis	FK506 binding protein 8, 38 kDa	0.0038	0.1148	0.1148
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0194	0.0194
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0194	0.0194
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0273	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0194	0.0194
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0194	0.0194
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0194	0.0194
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13	0.0038	0.1148	0.1148
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0236	0.8587	0.8587
Schistosoma mansoni	immunophilin	0.0273	1	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33	0.0038	0.1148	0.1148
Schistosoma mansoni	immunophilin	0.0236	0.8587	0.8587
Brugia malayi	ecdysteroid receptor	0.0012	0.0194	0.0194
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0194	0.0194
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0194	0.0194
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0038	0.1148	0.5
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0273	1	1
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0038	0.1148	0.5
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0038	0.1148	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0194	0.0194
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0194	0.0194
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0273	1	1
Echinococcus granulosus	ankyrin repeat protein	0.0173	0.6235	0.6235
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0273	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0194	0.0194
Brugia malayi	nuclear hormone receptor	0.0012	0.0194	0.0194
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0273	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0194	0.0194
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0273	1	1
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0194	0.0194
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0038	0.1148	0.5
Schistosoma mansoni	immunophilin	0.0273	1	1
Echinococcus granulosus	FK506 binding protein 2	0.0038	0.1148	0.1148
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-30	0.0038	0.1148	0.1148
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0194	0.0194
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0194	0.0194
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0194	0.0194
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0273	1	1
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0038	0.1148	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0194	0.0194
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0194	0.0194
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0038	0.1148	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0194	0.0194
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0273	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0236	0.8587	0.8587
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0194	0.0194
Schistosoma mansoni	hypothetical protein	0.0038	0.1148	0.1148
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0194	0.0194
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0194	0.0194
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0194	0.0194
Schistosoma mansoni	fk506 binding protein	0.0038	0.1148	0.1148
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0038	0.1148	0.5
Schistosoma mansoni	coup transcription factor	0.0012	0.0194	0.0194
Onchocerca volvulus		0.0038	0.1148	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0194	0.0194
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0194	0.0194
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0194	0.0194
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0194	0.0194
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0273	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0194	0.0194
Toxoplasma gondii	peptidyl-prolyl isomerase FKBP12, putative	0.0038	0.1148	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0194	0.0194
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0194	0.0194
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0273	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0194	0.0194
Onchocerca volvulus		0.0038	0.1148	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0194	0.0194
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0194	0.0194
Echinococcus multilocularis	transient receptor potential cation channel	0.018	0.65	0.65
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0194	0.0194
Trichomonas vaginalis	immunophilin, putative	0.0273	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0273	1	1
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0273	1	1
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0173	0.6235	0.6235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0194	0.0194
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0194	0.0194
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0194	0.0194
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0194	0.0194
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0194	0.0194
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0194	0.0194
Echinococcus granulosus	transient receptor potential cation channel	0.018	0.65	0.65
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0194	0.0194
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-13	0.0038	0.1148	0.1148
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0194	0.0194
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0194	0.0194
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0236	0.8587	0.8587
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0194	0.0194
Brugia malayi	steroid hormone receptor	0.0012	0.0194	0.0194
Trichomonas vaginalis	fk506-binding protein, putative	0.0273	1	1
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0273	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.4125 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 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)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1524568

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 1389333