Detailed information for compound 1345969

Basic information

Technical information
  • TDR Targets ID: 1345969
  • Name: cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4 -methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
  • MW: 391.485 | Formula: C19H25N3O4S
  • H donors: 0 H acceptors: 3 LogP: 3.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)OCc1nnc(n1C)SCC(=O)OC1CCCCC1
  • InChi: 1S/C19H25N3O4S/c1-22-17(12-25-16-10-6-9-15(11-16)24-2)20-21-19(22)27-13-18(23)26-14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12-13H2,1-2H3
  • InChiKey: HFRFCCAUVKOUEA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]acetic acid cyclohexyl ester
  • cyclohexyl 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanoate
  • SMR000002173
  • [5-(3-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
  • ASN 03269191
  • ZINC00928968
  • MLS000028232

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2415 0.4403
Schistosoma mansoni thyroid hormone receptor 0.0159 0.5486 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2415 0.2415
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2415 0.4403
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2415 0.4403
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2297 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2297 0.4187
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2297 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2415 0.4403
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2297 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.2415 0.4787
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2415 0.4403
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0147 0.5045 1
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Brugia malayi TAR-binding protein 0.0076 0.2415 0.2415
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2415 0.2415
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2415 0.4403
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2297 0.5
Schistosoma mansoni thyroid hormone receptor 0.0159 0.5486 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2415 0.2415
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0147 0.5045 0.9197
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0159 0.5486 1
Brugia malayi RNA binding protein 0.0076 0.2415 0.2415
Schistosoma mansoni hypothetical protein 0.0147 0.5045 0.9197
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2297 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2415 0.2415
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2297 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2297 0.4187
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2297 0.4187
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2297 0.4552

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 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) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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