Detailed information for compound 1375280

Basic information

Technical information
  • TDR Targets ID: 1375280
  • Name: 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl) -1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
  • MW: 397.557 | Formula: C21H23N3OS2
  • H donors: 0 H acceptors: 3 LogP: 4.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCCC1Sc1nnc(n1CCc1ccccc1)Cc1cccs1
  • InChi: 1S/C21H23N3OS2/c25-18-10-4-5-11-19(18)27-21-23-22-20(15-17-9-6-14-26-17)24(21)13-12-16-7-2-1-3-8-16/h1-3,6-9,14,19H,4-5,10-13,15H2
  • InChiKey: HYMVRLWIIVVESI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-(2-phenylethyl)-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
  • 2-[[4-(2-phenylethyl)-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]thio]-1-cyclohexanone
  • 2-[[4-(2-phenylethyl)-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]thio]cyclohexan-1-one
  • SMR000067954
  • T5331963
  • MLS000056198

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus BC026374 protein S09 family 0.0221 0.1472 0.1396
Onchocerca volvulus 0.0221 0.1472 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0172 0.0084
Loa Loa (eye worm) hypothetical protein 0.0221 0.1472 0.1472
Loa Loa (eye worm) hypothetical protein 0.0086 0.0415 0.0415
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0172 0.0172
Brugia malayi Carboxylesterase family protein 0.1308 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0221 0.1472 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0089 0.5
Loa Loa (eye worm) hypothetical protein 0.1308 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0221 0.1472 0.5
Onchocerca volvulus 0.0221 0.1472 0.5
Brugia malayi Carboxylesterase family protein 0.0221 0.1472 0.1472
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0221 0.1472 0.1472
Echinococcus multilocularis acetylcholinesterase 0.1308 1 1
Onchocerca volvulus 0.0221 0.1472 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0221 0.1472 0.1396
Loa Loa (eye worm) hypothetical protein 0.0221 0.1472 0.1472
Loa Loa (eye worm) hypothetical protein 0.0221 0.1472 0.1472
Echinococcus multilocularis geminin 0.0166 0.1039 0.0959
Trichomonas vaginalis spcc417.12 protein, putative 0.0221 0.1472 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0089 0.0089
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0221 0.1472 0.1396
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.0089 0.5
Brugia malayi Carboxylesterase family protein 0.0221 0.1472 0.1472
Echinococcus granulosus neuroligin 0.0221 0.1472 0.1396
Schistosoma mansoni hypothetical protein 0.0166 0.1039 0.1039
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0221 0.1472 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0221 0.1472 0.1472
Onchocerca volvulus 0.0221 0.1472 0.5
Onchocerca volvulus 0.0221 0.1472 0.5
Echinococcus granulosus acetylcholinesterase 0.1308 1 1
Schistosoma mansoni eyes absent homolog 0.0086 0.0415 0.0415
Echinococcus granulosus geminin 0.0166 0.1039 0.0959
Loa Loa (eye worm) hypothetical protein 0.1308 1 1
Loa Loa (eye worm) carboxylesterase 0.1308 1 1
Echinococcus granulosus carboxylesterase 5A 0.1308 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.1932 0.1932
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0221 0.1472 0.1396
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0221 0.1472 0.1472
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0089 0.5
Brugia malayi hypothetical protein 0.0086 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.0221 0.1472 0.1472
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.0089 0.0089
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0221 0.1472 0.5
Brugia malayi follicle stimulating hormone receptor 0.028 0.1932 0.1932
Loa Loa (eye worm) hypothetical protein 0.0221 0.1472 0.1472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0172 0.0172
Brugia malayi Carboxylesterase family protein 0.0221 0.1472 0.1472
Brugia malayi hypothetical protein 0.0221 0.1472 0.1472
Loa Loa (eye worm) acetylcholinesterase 1 0.1308 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0221 0.1472 0.1472
Schistosoma mansoni neuroligin 3 (S09 family) 0.0221 0.1472 0.1472
Loa Loa (eye worm) hypothetical protein 0.0045 0.0089 0.0089
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0172 0.0084
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.0089 0.0089
Echinococcus multilocularis para nitrobenzyl esterase 0.0221 0.1472 0.1396
Schistosoma mansoni gliotactin 0.0221 0.1472 0.1472
Echinococcus multilocularis acetylcholinesterase 0.1308 1 1
Loa Loa (eye worm) hypothetical protein 0.0221 0.1472 0.1472
Schistosoma mansoni acetylcholinesterase 0.0221 0.1472 0.1472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0172 0.0172
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0172 0.0084
Echinococcus multilocularis carboxylesterase 5A 0.1308 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0172 0.0172
Loa Loa (eye worm) carboxylesterase 0.0221 0.1472 0.1472
Echinococcus multilocularis neuroligin 0.0221 0.1472 0.1396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0172 0.0084
Schistosoma mansoni hypothetical protein 0.0166 0.1039 0.1039
Brugia malayi Carboxylesterase family protein 0.0221 0.1472 0.1472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0172 0.0172
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0121 0.0121
Mycobacterium tuberculosis Carboxylesterase LipT 0.0221 0.1472 0.5
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.0089 0.5
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.0089 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0221 0.1472 0.1396
Loa Loa (eye worm) hypothetical protein 0.0221 0.1472 0.1472
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0049 0.0121 0.0121
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0121 0.0121
Loa Loa (eye worm) carboxylesterase 0.0221 0.1472 0.1472
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1308 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0089 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0415 0.0415
Echinococcus granulosus acetylcholinesterase 0.1308 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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

Bibliographic References

No literature references available for this target.

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