Detailed information for compound 175213

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.869 | Formula: C21H20ClN5O
  • H donors: 1 H acceptors: 3 LogP: 4.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1N1CCN(CC1)Cc1nc2n(c1)c(O)nc1c2cccc1
  • InChi: 1S/C21H20ClN5O/c22-17-6-2-4-8-19(17)26-11-9-25(10-12-26)13-15-14-27-20(23-15)16-5-1-3-7-18(16)24-21(27)28/h1-8,14H,9-13H2,(H,24,28)
  • InChiKey: KCVHAIFLJARPKW-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 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
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.5224 0.0037 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.5224 0.0037 0.0037
Echinococcus multilocularis maternal embryonic leucine zipper kinase 1.0487 0.5056 1
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 1.5671 1 1
Echinococcus multilocularis calcium activated potassium channel 0.5224 0.0037 0.0074
Echinococcus granulosus maternal embryonic leucine zipper kinase 1.0487 0.5056 1
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.5224 0.0037 0.0074
Trichomonas vaginalis CAMK family protein kinase 1.5671 1 1
Schistosoma mansoni serine/threonine protein kinase 0.5224 0.0037 0.0037
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.5224 0.0037 0.0074
Schistosoma mansoni serine/threonine protein kinase 0.5224 0.0037 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.5224 0.0037 0.0037
Schistosoma mansoni serine/threonine kinase 1.5671 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.29 nM Binding affinity towards Alpha-1 adrenergic receptor measured by displacement of [3H]-prazosin from rat brain cortex membranes ChEMBL. 9703460
Ki (binding) = 9.29 nM Binding affinity towards Alpha-1 adrenergic receptor measured by displacement of [3H]-prazosin from rat brain cortex membranes ChEMBL. 9703460
Ki (binding) = 4510 nM Displacement of clonidine from Alpha-2 adrenergic receptor in rat brain cortex ChEMBL. 9703460
Ki (binding) = 4510 nM Displacement of clonidine from Alpha-2 adrenergic receptor in rat brain cortex ChEMBL. 9703460
Ratio (binding) = 486 Selectivity ratio for binding affinity towards alpha2 and alpha1 adrenoceptors ChEMBL. 9703460

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.

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