Detailed information for compound 433432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.591 | Formula: C29H33N3O3
  • H donors: 2 H acceptors: 2 LogP: 4.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCC(CNC(=O)c1ccc2c(c1)Cc1c2cccc1)O
  • InChi: 1S/C29H33N3O3/c1-35-28-9-5-4-8-27(28)32-16-14-31(15-17-32)13-12-24(33)20-30-29(34)22-10-11-26-23(19-22)18-21-6-2-3-7-25(21)26/h2-11,19,24,33H,12-18,20H2,1H3,(H,30,34)
  • InChiKey: DFRZQKVBIWCZAV-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 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
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0091 0.0316 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0091 0.0316 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0091 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0091 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trypanosoma cruzi hypothetical protein, conserved 0.0455 0.3232 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0057 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0091 0.0316 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0091 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0091 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0091 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0091 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0091 0.0316 0.0978
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0091 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0091 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0091 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0091 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0091 0.0316 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0091 0.0316 0.0316
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0091 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0057 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0091 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Leishmania major hypothetical protein, conserved 0.0472 0.3371 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0057 0.0047 0.1478
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0091 0.0316 0.0978
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1301 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Giardia lamblia GTOR 0.0091 0.0316 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0316 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) 0 Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells ChEMBL. 17672446
Ki (binding) = 1.3 nM Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells ChEMBL. 17672446
Ki (binding) = 1.3 nM Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells ChEMBL. 17672446
Ki (binding) = 1.3 nM BindingDB_Patents: Binding Assay. Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding. ChEMBL. No reference
Ki (binding) = 1.3 nM BindingDB_Patents: Binding Assay. Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding. ChEMBL. No reference
Ki (binding) = 68.4 nM Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells ChEMBL. 17672446
Ki (binding) = 68.4 nM Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells ChEMBL. 17672446
Ratio Ki (binding) = 53 Selectivity for human dopamine D3 receptor over human dopamine D2 receptor ChEMBL. 17672446

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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