Detailed information for compound 1564214

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1005.21 | Formula: C54H72N10O9
  • H donors: 2 H acceptors: 4 LogP: 4.58 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1cnn2c1cc(OCCOCCOCCOCCOc1ccn3c(c1)c(cn3)C(=O)NCCCCN1CCN(CC1)c1ccccc1OC)cc2
  • InChi: 1S/C54H72N10O9/c1-67-51-13-5-3-11-47(51)61-27-23-59(24-28-61)19-9-7-17-55-53(65)45-41-57-63-21-15-43(39-49(45)63)72-37-35-70-33-31-69-32-34-71-36-38-73-44-16-22-64-50(40-44)46(42-58-64)54(66)56-18-8-10-20-60-25-29-62(30-26-60)48-12-4-6-14-52(48)68-2/h3-6,11-16,21-22,39-42H,7-10,17-20,23-38H2,1-2H3,(H,55,65)(H,56,66)
  • InChiKey: OSAOKFNDHSEFAK-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
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Sus scrofa Alpha-1A adrenergic receptor Starlite/ChEMBL References
Sus scrofa Dopamine D1 receptor 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 biogenic amine 5HT receptor Alpha-1A adrenergic receptor   466 aa 410 aa 31.5 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.3 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Echinococcus granulosus g protein coupled receptor Alpha-1A adrenergic receptor   466 aa 414 aa 20.8 %
Echinococcus granulosus g protein coupled receptor Dopamine D1 receptor   446 aa 387 aa 20.4 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 364 aa 35.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 27.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 406 aa 33.7 %
Echinococcus multilocularis g protein coupled receptor Dopamine D1 receptor   446 aa 387 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax protein kinase Crk2 0.0175 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.046 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.046 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.046 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.046 1 1
Schistosoma mansoni serine/threonine protein kinase 0.046 1 1
Echinococcus granulosus mitogen activated protein kinase 0.046 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.046 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.046 1 1
Trichomonas vaginalis CMGC family protein kinase 0.046 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0175 0 0.5
Plasmodium falciparum protein kinase 5 0.0175 0 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.046 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.046 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0175 0 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.046 1 1
Trypanosoma brucei protein kinase, putative 0.046 1 1
Trichomonas vaginalis CMGC family protein kinase 0.046 1 1
Trichomonas vaginalis CMGC family protein kinase 0.046 1 1
Giardia lamblia Kinase, CMGC MAPK 0.046 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.046 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.046 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.046 1 1
Trichomonas vaginalis CMGC family protein kinase 0.046 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.34 nM Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells ChEMBL. 22100258
Ki (binding) = 0.59 nM Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells ChEMBL. 22100258
Ki (binding) = 1.1 nM Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate ChEMBL. 22100258
Ki (binding) = 1.8 nM Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells ChEMBL. 22100258
Ki (binding) = 77 nM Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells ChEMBL. 22100258
Ki (binding) = 420 nM Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane ChEMBL. 22100258

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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