Detailed information for compound 1986333

Basic information

Technical information
  • TDR Targets ID: 1986333
  • Name: 4-(5-phenyl-2,3-dihydro-1,3,4-thiadiazol-2-yl )phenol
  • MW: 256.323 | Formula: C14H12N2OS
  • H donors: 2 H acceptors: 1 LogP: 3.75 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1NN=C(S1)c1ccccc1
  • InChi: 1S/C14H12N2OS/c17-12-8-6-11(7-9-12)14-16-15-13(18-14)10-4-2-1-3-5-10/h1-9,14,16-17H
  • InChiKey: UAYJSAALHQXXRV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-Hydroxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
  • 4-(5-Phenyl-2,3-dihydro-[1,3,4]thiadiazol-2-yl)-phenol
  • BIM-0027758.P001
  • CBMicro_027584
  • BAS 01967808

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens methyl-CpG binding domain protein 2 Starlite/ChEMBL No references
Homo sapiens methyl CpG binding protein 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis methyl CpG binding domain protein 2 Get druggable targets OG5_131933 All targets in OG5_131933
Brugia malayi MBD3 protein Get druggable targets OG5_131933 All targets in OG5_131933
Schistosoma mansoni methyl-cpg binding protein mbd Get druggable targets OG5_131933 All targets in OG5_131933
Echinococcus granulosus methyl CpG binding domain protein 2 Get druggable targets OG5_131933 All targets in OG5_131933
Schistosoma japonicum Methyl-CpG-binding domain protein 2, putative Get druggable targets OG5_131933 All targets in OG5_131933
Schistosoma mansoni methyl-cpg binding protein mbd Get druggable targets OG5_131933 All targets in OG5_131933
Loa Loa (eye worm) MBD3 protein Get druggable targets OG5_131933 All targets in OG5_131933
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0212 1 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0212 1 1
Brugia malayi MBD3 protein 0.0179 0.12 0.5
Loa Loa (eye worm) MBD3 protein 0.0179 0.12 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM BindingDB_Patents: Binding Assay. DNA binding assays using recombinant MBDs. To produce recombinant His6-tagged MBD polypeptides from human MBD2 (MBD2-MBD), MBD2-MBD cDNA was amplified from clone MGC-45084 (American Type Culture Collection), using PCR primers containing BamHI and EcoRI recognition sites (5'-GGATCCATGGAGAGCGGGAAGAGGATGGA-3' (SEQ ID NO:1) and 5'-GAATTCCATCTTTCCAGTTCTGAAGT-3' (SEQ ID NO:2)), and then introduced into pFBC6H, a modified pFastBac-1 baculovirus expression vector (Invitrogen), that had been linearized via cutting with EcoRI and XbaI. This pFB6H-MBD2 expression construct was used to transform DH10BacE. coli competent cells (Invitrogen) to form an MBD2 expression bacmid via site-specific transposition. The MBD2 expression bacmid was then transfected into Sf9 insect cells for production of recombinant MBD2 baculovirus particles, which were used to infect Sf9 cells (1 MOI, 48 hours) to generate recombinant MBD2 protein. ChEMBL. No reference
IC50 (binding) = 16900 nM Binding Assay BINDINGDB. 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.

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