Detailed information for compound 156942

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.444 | Formula: C21H26N2O
  • H donors: 0 H acceptors: 1 LogP: 3.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1=CCN(CC1)CCCCc1ccncc1
  • InChi: 1S/C21H26N2O/c1-24-21-7-5-19(6-8-21)20-11-16-23(17-12-20)15-3-2-4-18-9-13-22-14-10-18/h5-11,13-14H,2-4,12,15-17H2,1H3
  • InChiKey: PJSIDKBGHZEVKT-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 sigma non-opioid intracellular receptor 1 Starlite/ChEMBL No references
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus arginase 2 mitochondrial 0.3749 1 0.5
Leishmania major agmatinase-like protein 0.1364 0.3228 0.2782
Loa Loa (eye worm) hypothetical protein 0.0445 0.0617 1
Echinococcus multilocularis 0.3749 1 0.5
Trypanosoma cruzi arginase, putative 0.1364 0.3228 1
Plasmodium falciparum arginase 0.3749 1 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.0617 0.5
Leishmania major arginase 0.3749 1 1
Echinococcus multilocularis arginase 2, mitochondrial 0.3749 1 0.5
Schistosoma mansoni arginase 0.3749 1 0.5
Trichomonas vaginalis Arginase, putative 0.3749 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3749 1 0.5
Trypanosoma cruzi arginase, putative 0.1364 0.3228 1
Entamoeba histolytica Arginase, putative 0.3749 1 0.5
Trypanosoma cruzi agmatinase, putative 0.1364 0.3228 1
Plasmodium vivax arginase, putative 0.3749 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3749 1 0.5
Trypanosoma cruzi agmatinase, putative 0.1364 0.3228 1
Trypanosoma brucei agmatinase, putative 0.1364 0.3228 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 7.4 mg kg-1 Tested for effective dose causing inhibition of mouse locomotor activity by intraperitoneal administration ChEMBL. No reference
ED50 (functional) = 7.4 mg kg-1 Tested for effective dose causing inhibition of mouse locomotor activity by intraperitoneal administration ChEMBL. No reference
Inhibition (functional) = 6 % Tested for the inhibition of dopamine firing at 2.5 mg/kg by intraperitoneal administration ChEMBL. No reference
Inhibition (functional) = 18 % Tested for the inhibition of dopamine synthesis at 10 mg/kg by intraperitoneal administration ChEMBL. No reference
Ki (binding) = 0.45 nM Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]-3-PPP as radioligand ChEMBL. No reference
Ki (binding) = 0.45 nM Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]-3-PPP as radioligand ChEMBL. No reference
Ki (binding) = 1639 nM Binding affinity against Dopamine receptor D2 in rat striatum using [3H]-spiperone ChEMBL. No reference
Ki (binding) = 1639 nM Binding affinity against Dopamine receptor D2 in rat striatum using [3H]-spiperone ChEMBL. No reference

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

No literature references available for this target.

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