Detailed information for compound 1875191

Basic information

Technical information
  • TDR Targets ID: 1875191
  • Name: 5-cyclohexyl-4-[(4-ethoxyphenyl)methylideneam ino]-2H-1,2,4-triazole-3-thione
  • MW: 330.448 | Formula: C17H22N4OS
  • H donors: 0 H acceptors: 2 LogP: 4.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)/C=N/n1c(S)nnc1C1CCCCC1
  • InChi: 1S/C17H22N4OS/c1-2-22-15-10-8-13(9-11-15)12-18-21-16(19-20-17(21)23)14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,20,23)/b18-12+
  • InChiKey: YHYDTWDUSXRFQC-LDADJPATSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-cyclohexyl-4-[(4-ethoxyphenyl)methyleneamino]-2H-1,2,4-triazole-3-thione
  • 5-cyclohexyl-4-[(4-ethoxybenzylidene)amino]-2H-1,2,4-triazole-3-thione
  • Oprea1_505489
  • STOCK3S-16632
  • ST5061685

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein 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
Schistosoma mansoni tar DNA-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
Schistosoma mansoni tar DNA-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
Brugia malayi TAR-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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi RNA binding protein 0.0076 0.3341 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0577 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0577 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0577 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0577 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0577 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0577 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0577 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0577 0.0577
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0577 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0577 0.5
Trypanosoma brucei unspecified product 0.0023 0.0577 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0577 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3341 0.3341
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Brugia malayi TAR-binding protein 0.0076 0.3341 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.0577 0.0577
Echinococcus multilocularis dna polymerase eta 0.0023 0.0577 0.0577
Loa Loa (eye worm) hypothetical protein 0.0023 0.0577 0.1727
Onchocerca volvulus 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0577 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.0577 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0577 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3341 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0577 0.0577
Echinococcus granulosus tar DNA binding protein 0.0076 0.3341 0.3341
Leishmania major DNA polymerase kappa, putative 0.0023 0.0577 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0577 0.0577
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0577 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0577 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3341 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0577 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.0577 0.0577
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0577 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3341 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0577 0.1727
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3341 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0577 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0577 0.1727
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0577 0.0577
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0577 0.0577
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Leishmania major DNA polymerase eta, putative 0.0023 0.0577 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0577 0.0577
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0577 0.1727
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0577 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 10.3225 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 23.7781 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 50.1187 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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