Detailed information for compound 256686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.838 | Formula: C18H20ClN5
  • H donors: 2 H acceptors: 2 LogP: 3.85 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)NC1=Nc2cccnc2Nc2c1cc(Cl)cc2
  • InChi: 1S/C18H20ClN5/c1-24-9-6-13(7-10-24)21-17-14-11-12(19)4-5-15(14)22-18-16(23-17)3-2-8-20-18/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,20,22)(H,21,23)
  • InChiKey: YYFLIYHRHHWXBK-UHFFFAOYSA-N  


Substructure search Similarity search

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
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Rattus norvegicus Serotonin 2a (5-HT2a) receptor 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.168 1 0.5
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0828 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) In vitro binding affinity at Alpha-1 adrenergic receptor in rat cortical tissues. ChEMBL. 12408724
Ki (binding) = 123 nM In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane ChEMBL. 12408724
Ki (binding) = 123 nM In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane ChEMBL. 12408724
Ki (binding) = 393 nM In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes ChEMBL. 12408724
Ki (binding) = 393 nM In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes ChEMBL. 12408724
Ki (binding) = 1099 nM In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes ChEMBL. 12408724
Ki (binding) = 1099 nM In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes ChEMBL. 12408724
ND (binding) 0 In vitro binding affinity at Alpha-1 adrenergic receptor in rat cortical tissues. ChEMBL. 12408724
Ratio (binding) = 1.2 Binding affinity ratio against human dopamine D2L versus D4.2, calculated using pKi (-logKi) values ChEMBL. 12408724
Ratio (binding) = 4.5 Binding affinity ratio against rat cortical tissue 5-HT2 versus human D2, calculated using pKi (-logKi) values ChEMBL. 12408724

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.