Detailed information for compound 174820

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.962 | Formula: C22H32ClN3O
  • H donors: 0 H acceptors: 1 LogP: 3.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCCC2C1CCCC2
  • InChi: 1S/C22H32ClN3O/c23-20-9-7-18(8-10-20)16-24-12-14-25(15-13-24)17-22(27)26-11-3-5-19-4-1-2-6-21(19)26/h7-10,19,21H,1-6,11-17H2
  • InChiKey: WIBZNJPNKFYUFU-UHFFFAOYSA-N  


Substructure search Similarity search

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 dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.062 1 1
Brugia malayi protein-tyrosine kinase 0.062 1 1
Schistosoma mansoni tyrosine kinase 0.062 1 1
Brugia malayi SH2 domain containing protein 0.062 1 1
Loa Loa (eye worm) TK protein kinase 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.062 1 1
Echinococcus granulosus c src tyrosine kinase 0.062 1 1
Entamoeba histolytica protein kinase, putative 0.0392 0.4032 0.4032
Echinococcus granulosus tyrosine protein kinase Fps85D 0.062 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.062 1 1
Onchocerca volvulus 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.062 1 1
Brugia malayi Protein kinase domain containing protein 0.062 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0392 0.4032 0.4032
Onchocerca volvulus 0.062 1 1
Onchocerca volvulus 0.062 1 1
Brugia malayi Protein kinase domain containing protein 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.062 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.062 1 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.062 1 1
Echinococcus granulosus tyrosine kinase 0.062 1 1
Schistosoma mansoni tyrosine kinase 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.062 1 1
Loa Loa (eye worm) SRC-1 0.062 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.062 1 1
Onchocerca volvulus 0.062 1 1
Schistosoma mansoni tyrosine kinase 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Loa Loa (eye worm) TK/ABL protein kinase 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.062 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.062 1 1
Echinococcus multilocularis tyrosine kinase 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.062 1 1
Brugia malayi SH2 domain containing protein 0.062 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.062 1 1
Entamoeba histolytica SH2 domain containing protein 0.0392 0.4032 0.4032
Echinococcus granulosus tyrosine kinase 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Srms 0.062 1 1
Onchocerca volvulus 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase shark 0.062 1 1
Schistosoma mansoni tyrosine kinase 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.062 1 1
Onchocerca volvulus 0.062 1 1
Loa Loa (eye worm) hypothetical protein 0.062 1 1
Echinococcus multilocularis c src tyrosine kinase 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.062 1 1
Schistosoma mansoni tyrosine kinase 0.062 1 1
Brugia malayi Protein kinase domain containing protein 0.062 1 1
Brugia malayi SRC-1 0.062 1 1
Schistosoma mansoni tyrosine kinase 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.062 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.062 1 1
Brugia malayi Protein kinase domain containing protein 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.062 1 1
Echinococcus granulosus tyrosine protein kinase shark 0.062 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.062 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.062 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 726 nM Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand ChEMBL. 12372512
Ki (binding) = 726 nM Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand ChEMBL. 12372512
Ki (binding) > 1000 nM Binding affinity towards Alpha-1 adrenergic receptor via standard competitive displacement assay using rat brain homogenate with [3H]-prazosin as radioligand ChEMBL. 12372512
Ki (binding) > 1000 nM Binding affinity towards Alpha-1 adrenergic receptor via standard competitive displacement assay using rat brain homogenate with [3H]-prazosin as radioligand ChEMBL. 12372512
Ki (binding) = 5847 nM Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand ChEMBL. 12372512
Ki (binding) = 5847 nM Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand ChEMBL. 12372512

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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