Detailed information for compound 182303

Basic information

Technical information
  • TDR Targets ID: 182303
  • Name: 1,3-diethyl-2-isothiocyanatobenzene
  • MW: 191.293 | Formula: C11H13NS
  • H donors: 0 H acceptors: 0 LogP: 4.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1N=C=S)CC
  • InChi: 1S/C11H13NS/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
  • InChiKey: QDPPZHPTDMQNBE-UHFFFAOYSA-N  

Network

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Synonyms

  • 1,3-diethyl-2-isothiocyanato-benzene
  • 25343-69-5
  • ZINC02168487
  • 2,6-Diethylphenyl isothiocyanate
  • T0517-7354

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 2 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 1 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131775 All targets in OG5_131775
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor Get druggable targets OG5_129441 All targets in OG5_129441

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, gamma 2 467 aa 449 aa 27.6 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 1 456 aa 451 aa 30.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus serotonin transporter 0.098 1 0.5
Echinococcus multilocularis serotonin transporter 0.098 1 0.5
Loa Loa (eye worm) hypothetical protein 0.098 1 1
Loa Loa (eye worm) serotonin transporter b 0.098 1 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.098 1 1
Loa Loa (eye worm) norepinephrine transporter 0.098 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.098 1 0.5
Loa Loa (eye worm) hypothetical protein 0.098 1 1
Onchocerca volvulus 0.098 1 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.098 1 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.098 1 1
Loa Loa (eye worm) hypothetical protein 0.0416 0.2568 0.2568
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.098 1 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log EC50 (binding) = 3.5 Direct activation of human Gamma-aminobutyric-acid A receptor alpha1-beta2-gamma2 ChEMBL. 12109905
-Log EC50 (functional) = 3.8 Loss of righting reflex (LORR) in tadpoles was determined for anesthetic activity ChEMBL. 12109905
-Log EC50 (binding) = 4.8 Potentiation of GABA responses at human Gamma-aminobutyric-acid A receptor alpha1-beta2-gamma2 ChEMBL. 12109905
clogP = 5.4 Calculated partition coefficient (clogP) ChEMBL. 12109905
EC50 (binding) = 3.5 Direct activation of human Gamma-aminobutyric-acid A receptor alpha1-beta2-gamma2 ChEMBL. 12109905
EC50 (binding) = 4.8 Potentiation of GABA responses at human Gamma-aminobutyric-acid A receptor alpha1-beta2-gamma2 ChEMBL. 12109905

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

1 literature reference was collected for this gene.

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