Detailed information for compound 940580

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 250.747 | Formula: C12H11ClN2S
  • H donors: 1 H acceptors: 1 LogP: 3.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1[nH]cc(n1)Cc1cc2c(s1)cccc2.Cl
  • InChi: 1S/C12H10N2S.ClH/c1-2-4-12-9(3-1)5-11(15-12)6-10-7-13-8-14-10;/h1-5,7-8H,6H2,(H,13,14);1H
  • InChiKey: HHXSEYOQHGRHLQ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 1D Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924

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
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Brugia malayi Animal haem peroxidase family protein 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Brugia malayi Peroxidasin 0.0839 1 1
Brugia malayi Animal haem peroxidase family protein 0.0839 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0839 1 1
Schistosoma mansoni notch 0.0271 0.1073 0.1073
Schistosoma mansoni hypothetical protein 0.0271 0.1073 0.1073
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0271 0.1073 0.1073
Schistosoma mansoni septate junction protein 0.0271 0.1073 0.1073
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Schistosoma mansoni hypothetical protein 0.0271 0.1073 0.1073
Schistosoma mansoni notch 0.0271 0.1073 0.1073
Onchocerca volvulus Peroxidase homolog 0.0839 1 1
Schistosoma mansoni hypothetical protein 0.0271 0.1073 0.1073
Onchocerca volvulus 0.0839 1 1
Schistosoma mansoni notch 0.0271 0.1073 0.1073
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Onchocerca volvulus 0.0839 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Onchocerca volvulus Peroxidasin homolog 0.0839 1 1
Schistosoma mansoni peroxidasin 0.0839 1 1
Brugia malayi Animal haem peroxidase family protein 0.0839 1 1
Echinococcus multilocularis peroxidasin 0.0839 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0839 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0271 0.1073 0.5
Schistosoma mansoni peroxidasin 0.0839 1 1
Schistosoma mansoni notch 0.0271 0.1073 0.1073
Loa Loa (eye worm) animal heme peroxidase 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Schistosoma mansoni laminin gamma-3 chain 0.0271 0.1073 0.1073
Onchocerca volvulus Dual oxidase homolog 0.0839 1 1
Brugia malayi Animal haem peroxidase family protein 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Schistosoma mansoni notch 0.0271 0.1073 0.1073
Brugia malayi Blistered cuticle protein 3 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0839 1 1
Schistosoma mansoni slit 0.0271 0.1073 0.1073
Onchocerca volvulus Peroxidasin homolog 0.0839 1 1
Schistosoma mansoni hypothetical protein 0.0271 0.1073 0.1073
Giardia lamblia High cysteine protein 0.0271 0.1073 0.5
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Onchocerca volvulus 0.0839 1 1
Schistosoma mansoni notch 0.0271 0.1073 0.1073
Loa Loa (eye worm) animal heme peroxidase 0.0839 1 1
Schistosoma mansoni hypothetical protein 0.0271 0.1073 0.1073
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1
Schistosoma mansoni cell polarity protein 0.0271 0.1073 0.1073
Onchocerca volvulus Peroxidase homolog 0.0839 1 1
Schistosoma mansoni hypothetical protein 0.0271 0.1073 0.1073
Schistosoma mansoni hypothetical protein 0.0271 0.1073 0.1073
Brugia malayi Animal haem peroxidase family protein 0.0839 1 1
Echinococcus granulosus peroxidasin 0.0839 1 1
Loa Loa (eye worm) hypothetical protein 0.0839 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 20 % In vivo antinociceptive activity was determined by mouse abdominal irritant test (MAIT) in male pathogen free albino CD-1 mice ChEMBL. 11300868
Ki (binding) = 1.1 nM In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat ChEMBL. 11300868

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.

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