Detailed information for compound 60554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.417 | Formula: C20H24N2O
  • H donors: 1 H acceptors: 0 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)OCCCN1CCC(=CC1)c1ccccc1
  • InChi: 1S/C20H24N2O/c21-19-8-4-9-20(16-19)23-15-5-12-22-13-10-18(11-14-22)17-6-2-1-3-7-17/h1-4,6-10,16H,5,11-15,21H2
  • InChiKey: KOQZIDLDKKWGKP-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
Rattus norvegicus Dopamine 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:K04136 adrenergic receptor, alpha 1b, putative Dopamine receptor   475 aa 405 aa 33.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine receptor   475 aa 398 aa 34.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0053 0 0.5
Echinococcus granulosus transcription factor Dp 1 0.0303 0.3631 0.3631
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0053 0 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0523 0.6832 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0523 0.6832 0.6832
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0523 0.6832 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0742 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0053 0 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0523 0.6832 0.6832
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0523 0.6832 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0523 0.6832 1
Onchocerca volvulus Bile acid receptor homolog 0.0053 0 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0523 0.6832 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0523 0.6832 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0523 0.6832 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0523 0.6832 0.7121
Echinococcus multilocularis transcription factor Dp 1 0.0303 0.3631 0.3784
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0714 0.9594 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.13 mg kg-1 Reversal of 6-OHDA-induced depression in rats, after sc injection after dosing for a period of 30 min ChEMBL. 2899647
ED50 (functional) = 0.35 mg kg-1 Inhibition of locomotor activity in rats, after sc injection after dosing for a period of 30 min ChEMBL. 2899647
ED50 (functional) = 7 mg kg-1 Inhibition of accumulation of DOPA in rat striatum, after intraperitoneal administration. ChEMBL. 2899647
ED50 (functional) = 12.1 mg kg-1 Inhibition of locomotor activity in rats after peroral administration of the compound. ChEMBL. 2899647
ED50 (functional) > 30 mg kg-1 Reversal of reserpine induced depression in rats, after sc injection after dosing for a period of 30 min ChEMBL. 2899647
IC50 (binding) = 67 nM In vitro inhibition of [3H]-haloperidol (HPD) binding to dopamine (DA) receptor of rat striatal membranes ChEMBL. 2899647
IC50 (binding) = 67 nM In vitro inhibition of [3H]-haloperidol (HPD) binding to dopamine (DA) receptor of rat striatal membranes ChEMBL. 2899647
Inhibition (functional) = 89 % Inhibition of dopamine neuronal firing in the anesthetized rats after ip administration at a dose 2.5 mg/kg ChEMBL. 2899647
Selectivity ratio (functional) = 0.37 Ratio of reversal of 6-OHDA-induced depression to inhibition of locomotor activity ChEMBL. 2899647
Selectivity ratio (functional) > 85 Ratio of reversal of reserpine-induced depression to inhibition of locomotor activity ChEMBL. 2899647

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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