Detailed information for compound 1084580

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 989.212 | Formula: C54H72N10O8
  • H donors: 0 H acceptors: 4 LogP: 6.11 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OCCCc1nnn(c1)CCOCCOCCn1nnc(c1)CCCOc1ccc(cc1OC)CN1CCN(CC1)c1ccccc1OC)CN1CCN(CC1)c1ccccc1OC
  • InChi: 1S/C54H72N10O8/c1-65-49-15-7-5-13-47(49)61-25-21-59(22-26-61)39-43-17-19-51(53(37-43)67-3)71-31-9-11-45-41-63(57-55-45)29-33-69-35-36-70-34-30-64-42-46(56-58-64)12-10-32-72-52-20-18-44(38-54(52)68-4)40-60-23-27-62(28-24-60)48-14-6-8-16-50(48)66-2/h5-8,13-20,37-38,41-42H,9-12,21-36,39-40H2,1-4H3
  • InChiKey: ZUGNJYHFOIGGOO-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
Sus scrofa Dopamine D1 receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
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 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.3 %
Echinococcus granulosus g protein coupled receptor Dopamine D1 receptor   446 aa 387 aa 20.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 27.1 %
Echinococcus multilocularis g protein coupled receptor Dopamine D1 receptor   446 aa 387 aa 20.4 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 406 aa 33.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.2643
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.1713 1
Brugia malayi hypothetical protein 0.015 0.0682 0.0765
Trypanosoma brucei endonuclease G, putative 0.029 0.1573 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.4759
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.2643
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0153 0.0698 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.2643
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.1713 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0484 0.2799 0.4211
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.2643
Echinococcus granulosus transferase 0.0076 0.0212 0.036
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.029 0.1573 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0153 0.0698 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.1713 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0312 0.1713 1
Schistosoma mansoni hypothetical protein 0.1044 0.6357 1
Trypanosoma brucei endonuclease G, putative 0.029 0.1573 1
Echinococcus multilocularis neuropeptide receptor A26 0.0969 0.5882 0.5793
Treponema pallidum fructose-bisphosphate aldolase 0.0312 0.1713 0.5
Echinococcus granulosus Endonuclease G 0.029 0.1573 0.2675
Schistosoma mansoni hypothetical protein 0.0181 0.0879 0.1086
Echinococcus granulosus geminin 0.0181 0.0879 0.1495
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.4759
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0153 0.0698 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0484 0.2799 0.4211
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.4759
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0076 0.0212 0.036
Loa Loa (eye worm) hypothetical protein 0.015 0.0682 0.0765
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0407 0.2316 0.215
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.029 0.1573 1
Echinococcus multilocularis ectonucleotide 0.0407 0.2316 0.215
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.4759
Echinococcus granulosus ectonucleotide 0.0407 0.2316 0.3938
Echinococcus granulosus histone acetyltransferase KAT2B 0.0141 0.0625 0.1062
Brugia malayi endonuclease G, mitochondrial precursor 0.029 0.1573 0.2216
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.1713 1
Brugia malayi acetyltransferase, GNAT family protein 0.0145 0.0651 0.0714
Schistosoma mansoni hypothetical protein 0.0181 0.0879 0.1086
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.1713 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.1713 1
Echinococcus multilocularis neuropeptide s receptor 0.0969 0.5882 0.5793
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.1713 1
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0076 0.0212 0.036
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.1713 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0312 0.1713 1
Loa Loa (eye worm) hypothetical protein 0.0484 0.2799 0.4211
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.1044 0.6357 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.2316 0.3425
Schistosoma mansoni endonuclease related 0.029 0.1573 0.2216
Onchocerca volvulus 0.015 0.0682 0.0765
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0145 0.0651 0.0448
Onchocerca volvulus 0.1044 0.6357 1
Echinococcus multilocularis geminin 0.0181 0.0879 0.0682
Brugia malayi Thrombospondin type 1 domain containing protein 0.1044 0.6357 1
Echinococcus granulosus neuropeptide receptor A26 0.0969 0.5882 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.029 0.1573 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0484 0.2799 0.4211
Loa Loa (eye worm) hypothetical protein 0.0484 0.2799 0.4211
Loa Loa (eye worm) hypothetical protein 0.0484 0.2799 0.4211
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.4759
Leishmania major endonuclease G, putative 0.029 0.1573 1
Trypanosoma cruzi endonuclease G, putative 0.029 0.1573 0.5
Echinococcus granulosus neuropeptide s receptor 0.0969 0.5882 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0484 0.2799 0.4211
Echinococcus multilocularis Endonuclease G 0.029 0.1573 0.1391
Onchocerca volvulus 0.0484 0.2799 0.4211
Trypanosoma brucei endonuclease G, putative 0.029 0.1573 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0145 0.0651 0.0714
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.029 0.1573 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0407 0.2316 0.3938
Trypanosoma cruzi endonuclease G, putative 0.029 0.1573 0.5
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0076 0.0212 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0312 0.1713 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.2643
Loa Loa (eye worm) acetyltransferase 0.0145 0.0651 0.0714
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0484 0.2799 0.2643
Onchocerca volvulus 0.0484 0.2799 0.4211
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0484 0.2799 0.4211

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.8 nM Displacement of [3H]SCH23390 from human D2long receptor expressed in CHO cells ChEMBL. 21599022
Ki (binding) = 3.7 nM Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells ChEMBL. 21599022
Ki (binding) = 12 nM Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells ChEMBL. 21599022
Ki (binding) = 61 nM Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells ChEMBL. 21599022
Ki (binding) = 220 nM Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates ChEMBL. 21599022

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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