Detailed information for compound 350085

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.659 | Formula: C31H38N4O2
  • H donors: 1 H acceptors: 2 LogP: 5.41 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CCC1N2CCN(C1)CC[C@@H]1CC[C@H](CC1)NC(=O)c1cccc2c1nccc2
  • InChi: 1S/C31H38N4O2/c1-37-27-13-14-29-24(20-27)9-12-26-21-34(18-19-35(26)29)17-15-22-7-10-25(11-8-22)33-31(36)28-6-2-4-23-5-3-16-32-30(23)28/h2-6,13-14,16,20,22,25-26H,7-12,15,17-19,21H2,1H3,(H,33,36)/t22-,25-,26?
  • InChiKey: PIHZDDZVIOMFHO-HDVKRFLQSA-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 D3 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
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D3 receptor   446 aa 489 aa 22.9 %
Schistosoma mansoni amine GPCR Dopamine D3 receptor   446 aa 420 aa 31.4 %
Schistosoma mansoni biogenic amine receptor Dopamine D3 receptor   446 aa 455 aa 28.6 %
Echinococcus multilocularis alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 473 aa 21.6 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 462 aa 26.0 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 460 aa 21.1 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Dopamine D3 receptor   446 aa 463 aa 25.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 426 aa 28.6 %
Loa Loa (eye worm) TYRA-2 protein Dopamine D3 receptor   446 aa 494 aa 24.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 463 aa 29.8 %
Loa Loa (eye worm) hypothetical protein Dopamine D3 receptor   446 aa 425 aa 21.4 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D3 receptor   446 aa 501 aa 28.5 %
Echinococcus multilocularis biogenic amine (5HT) receptor Dopamine D3 receptor   446 aa 499 aa 30.9 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D3 receptor   446 aa 478 aa 22.8 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 434 aa 19.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0178 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0178 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0178 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0178 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0178 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0178 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0178 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0178 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0178 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0178 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0178 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0178 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0178 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0178 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0178 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0178 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0178 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0178 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0178 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0178 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0178 0.5 0.5
Brugia malayi steroid hormone receptor 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0178 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0178 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0178 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0178 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0178 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0178 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0178 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0178 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0178 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0178 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0178 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0178 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0178 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0178 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0178 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0178 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0178 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0178 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0178 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0178 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0178 0.5 0.5
Onchocerca volvulus 0.0178 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0178 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0178 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0178 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0178 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0178 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0178 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0178 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0178 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0178 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 87 nM Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor ChEMBL. 16290142
Ki (binding) = 87 nM Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor ChEMBL. 16290142
Ki (binding) = 162 nM Displacement of [3H]spiperone from rat brain dopamine D2-like receptor ChEMBL. 16290142
Ki (binding) > 50000 nM Displacement of [3H]SCH 23390 from rat caudate putamen dopamine D1-like receptor ChEMBL. 16290142
Ratio Ki (binding) = 1.9 Selectivity ratio for dopamine D2-like receptor over dopamine D3 receptor ChEMBL. 16290142
Ratio Ki (binding) > 575 Selectivity ratio for dopamine D1-like receptor over dopamine D3 receptor ChEMBL. 16290142

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.