Detailed information for compound 100528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.553 | Formula: C24H35N3O3
  • H donors: 0 H acceptors: 2 LogP: 3.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCN1C(=O)CC2(C1=O)CCCCCCC2
  • InChi: 1S/C24H35N3O3/c1-30-21-10-6-5-9-20(21)26-16-13-25(14-17-26)15-18-27-22(28)19-24(23(27)29)11-7-3-2-4-8-12-24/h5-6,9-10H,2-4,7-8,11-19H2,1H3
  • InChiKey: SVUBMTPNCZKBBG-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 Adrenergic receptor alpha-1 Starlite/ChEMBL References
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
Schistosoma mansoni hypothetical protein 0.0179 0.8587 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0017 0 0.5
Plasmodium vivax kinesin-5 0.0027 0.0536 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0027 0.0536 1
Entamoeba histolytica kinesin, putative 0.0027 0.0536 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0027 0.0536 0.5
Onchocerca volvulus 0.0017 0 0.5
Brugia malayi Kinesin motor domain containing protein 0.0027 0.0536 1
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Giardia lamblia Kinesin-5 0.0027 0.0536 0.5
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni kinesin eg-5 0.0027 0.0536 0.0624
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Plasmodium falciparum kinesin-5 0.0027 0.0536 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Echinococcus multilocularis kinesin family 1 0.0206 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 69.9 mg kg-1 Inhibition of conditioned avoidance response (CAR) in fasted male Sprague-Dawley rats. ChEMBL. 6131130
ED50 (functional) > 240 mg kg-1 Induction of catalepsy in nonfasted male Sprague-Dawley rats (dose of the compound that produced catalepsy in 50% of the animals) ChEMBL. 6131130
ED50 (functional) > 240 mg kg-1 Induction of catalepsy in nonfasted male Sprague-Dawley rats (dose of the compound that produced catalepsy in 50% of the animals) ChEMBL. 6131130
IC50 (binding) > 1000 nM Inhibition of [3H]-spiperone binding to dopamine receptor from rat corpus striatal membranes ChEMBL. 6131130
IC50 (binding) > 1000 nM Inhibition of [3H]-WB-4101 binding to alpha1-adrenergic receptor from rat cerebral cortex membranes ChEMBL. 6131130
IC50 (binding) > 1000 nM Inhibition of [3H]-spiperone binding to dopamine receptor from rat corpus striatal membranes ChEMBL. 6131130
IC50 (binding) > 1000 nM Inhibition of [3H]-WB-4101 binding to alpha1-adrenergic receptor from rat cerebral cortex membranes ChEMBL. 6131130

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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