Detailed information for compound 1253462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.801 | Formula: C41H45NO2
  • H donors: 1 H acceptors: 2 LogP: 8.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cc2CCc3ccc(CCc1cc2)cc3)CCCN1CCC(CC1)(O)c1cc2CCc3ccc(CCc1cc2)cc3
  • InChi: 1S/C41H45NO2/c43-40(38-28-34-13-11-30-3-7-32(8-4-30)15-19-36(38)20-17-34)2-1-25-42-26-23-41(44,24-27-42)39-29-35-14-12-31-5-9-33(10-6-31)16-21-37(39)22-18-35/h3-10,17-18,20,22,28-29,44H,1-2,11-16,19,21,23-27H2
  • InChiKey: IJSPBXBGZJAXBL-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
Sus scrofa Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Sus scrofa Dopamine D1 receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 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
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus orexin receptor type 2 Serotonin 2a (5-HT2a) receptor   470 aa 379 aa 20.1 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 406 aa 33.7 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   470 aa 411 aa 25.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 27.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   470 aa 422 aa 28.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 403 aa 20.8 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
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 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 416 aa 20.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   470 aa 416 aa 20.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2606 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2606 1 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.2606 1 0.5
Echinococcus granulosus fructose 16 bisphosphatase 1 0.2606 1 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.2606 1 0.5
Leishmania major 0.2606 1 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2606 1 1
Toxoplasma gondii fructose-bisphospatase II 0.2606 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2606 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 30 nM Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells ChEMBL. 20839776
Ki (binding) = 38 nM Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells ChEMBL. 20839776
Ki (binding) = 140 nM Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells ChEMBL. 20839776
Ki (binding) = 200 nM Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells ChEMBL. 20839776
Ki (binding) = 1200 nM Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes ChEMBL. 20839776
Ki (binding) = 4900 nM Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes ChEMBL. 20839776

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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