Detailed information for compound 1575948

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.407 | Formula: C20H23FN2O3
  • H donors: 0 H acceptors: 0 LogP: 3.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1F)CN1CCN(CC1)c1ccc2c(c1)OCCO2
  • InChi: 1S/C20H23FN2O3/c1-24-19-12-15(2-4-17(19)21)14-22-6-8-23(9-7-22)16-3-5-18-20(13-16)26-11-10-25-18/h2-5,12-13H,6-11,14H2,1H3
  • InChiKey: OSBMHRHGAFUBCG-UHFFFAOYSA-N  

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
Sus scrofa Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 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
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 416 aa 20.4 %
Echinococcus granulosus orexin receptor type 2 Serotonin 2a (5-HT2a) receptor   470 aa 379 aa 20.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 403 aa 20.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 416 aa 20.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   470 aa 411 aa 25.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 471 aa 20.8 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   470 aa 386 aa 22.8 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   470 aa 422 aa 28.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.2002 0.7806 0.9325
Brugia malayi nuclear hormone receptor 0.2127 0.837 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.2268 0.9003 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.2127 0.837 1
Schistosoma mansoni retinoic acid receptor RXR 0.249 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.2349 0.9367 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.2 nM Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells ChEMBL. 22039961
Ki (binding) = 4200 nM Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cortical membranes ChEMBL. 22039961
Ki (binding) = 5900 nM Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells ChEMBL. 22039961
Ki (binding) = 16000 nM Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells ChEMBL. 22039961
Ki (binding) = 17000 nM Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells ChEMBL. 22039961
Ki (binding) = 23000 nM Displacement of [3H]WAY100635 from dopamine D1 receptor in porcine striatal membranes ChEMBL. 22039961

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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