Detailed information for compound 1379586

Basic information

Technical information
  • TDR Targets ID: 1379586
  • Name: 2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,5-a]qui nolin-1-yl)sulfanylmethyl]benzonitrile
  • MW: 358.459 | Formula: C21H18N4S
  • H donors: 0 H acceptors: 3 LogP: 5.66 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1CSc1nnc2n1c1c(C)cc(cc1c(c2)C)C
  • InChi: 1S/C21H18N4S/c1-13-8-15(3)20-18(9-13)14(2)10-19-23-24-21(25(19)20)26-12-17-7-5-4-6-16(17)11-22/h4-10H,12H2,1-3H3
  • InChiKey: IHQNHWIJVRBCJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[(5,7,9-trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)thio]methyl]benzonitrile
  • D308-0443
  • NCGC00118351-01
  • ST5402844

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 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 japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
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
Echinococcus granulosus tar DNA 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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis 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
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi RNA 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
Brugia malayi 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Brugia malayi TAR-binding protein 0.0076 0.4229 1
Schistosoma mansoni hypothetical protein 0.0152 0.9197 0.9197
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4229 0.4229
Brugia malayi RNA binding protein 0.0076 0.4229 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4229 0.4229
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9197 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4229 0.4229
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4229 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.4229 0.4598
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4229 0.4229
Onchocerca volvulus 0.0012 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.4229 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9197 0.9197
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4229 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4229 0.4229
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4229 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4229 0.4229

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0794 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.