Detailed information for compound 161341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.773 | Formula: C15H16ClN5O
  • H donors: 1 H acceptors: 4 LogP: 2.66 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCC(C1)c1nn2c(n1)c1cc(Cl)ccc1nc2O
  • InChi: 1S/C15H16ClN5O/c1-20-6-2-3-9(8-20)13-18-14-11-7-10(16)4-5-12(11)17-15(22)21(14)19-13/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,22)
  • InChiKey: XFUJMDMBHOUZJM-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
Rattus norvegicus GABA-A receptor; anion channel Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni netrin receptor unc5 0.0076 0.0666 0.1373
Brugia malayi hypothetical protein 0.0398 0.4682 0.7752
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0076 0.0666 0.1136
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0076 0.0671 0.1382
Loa Loa (eye worm) hypothetical protein 0.0076 0.0666 0.1136
Loa Loa (eye worm) hypothetical protein 0.0492 0.5867 1
Brugia malayi Uncoordinated protein 44 0.0076 0.0666 0.1103
Echinococcus granulosus netrin receptor unc 5 0.0076 0.0666 0.0666
Echinococcus granulosus Ankyrin 0.0076 0.0671 0.0671
Onchocerca volvulus 0.0398 0.4682 1
Schistosoma mansoni ankyrin 23/unc44 0.0076 0.0666 0.1373
Echinococcus granulosus death domain containing protein 0.0076 0.0666 0.0666
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0076 0.0666 0.0666
Brugia malayi bZIP transcription factor family protein 0.0506 0.604 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0506 0.604 0.604
Onchocerca volvulus Netrin receptor homolog 0.0076 0.0666 0.1423
Schistosoma mansoni hypothetical protein 0.0076 0.0666 0.1373
Loa Loa (eye worm) hypothetical protein 0.0076 0.0671 0.1144
Brugia malayi Death domain containing protein 0.0076 0.0666 0.1103
Echinococcus granulosus jun protein 0.0506 0.604 0.604
Echinococcus multilocularis Ankyrin 0.0076 0.0671 0.0671
Echinococcus multilocularis jun protein 0.0506 0.604 0.604
Schistosoma mansoni jun-related protein 0.0411 0.4856 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0076 0.0666 0.0666
Brugia malayi Immunoglobulin I-set domain containing protein 0.0076 0.0666 0.1103
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0506 0.604 0.604
Brugia malayi Protein kinase domain containing protein 0.0076 0.0666 0.1103
Echinococcus multilocularis netrin receptor unc 5 0.0076 0.0666 0.0666
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0823 1 1
Schistosoma mansoni hypothetical protein 0.0411 0.4856 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 nM Binding affinity at Benzodiazepine receptor of rat forebrain by [3H]- flunitrazepam displacement. ChEMBL. 1846920
IC50 (binding) > 1000 nM Binding affinity at Benzodiazepine receptor of rat forebrain by [3H]- flunitrazepam displacement. ChEMBL. 1846920

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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