Detailed information for compound 926217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 576.819 | Formula: C33H52N8O
  • H donors: 2 H acceptors: 1 LogP: 4.3 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)C[C@H](N(C)C)CN1CCN(C1=N)CCN([C@H](CN1[C@H](CNC1=N)CC(C)C)Cc1ccccc1)C
  • InChi: 1S/C33H52N8O/c1-25(2)19-28-22-36-32(34)41(28)24-30(21-26-9-7-6-8-10-26)38(5)15-16-39-17-18-40(33(39)35)23-29(37(3)4)20-27-11-13-31(42)14-12-27/h6-14,25,28-30,35,42H,15-24H2,1-5H3,(H2,34,36)/t28-,29-,30-/m0/s1
  • InChiKey: HGZBQYDRJAWECA-DTXPUJKBSA-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 Mu opioid receptor Starlite/ChEMBL References
Cavia porcellus Kappa opioid 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
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Kappa opioid receptor   380 aa 395 aa 20.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Onchocerca volvulus Phospholipase d-related homolog Kappa opioid receptor   380 aa 326 aa 20.9 %
Echinococcus granulosus somatostatin receptor Kappa opioid receptor   380 aa 342 aa 19.6 %
Schistosoma mansoni rhodopsin-like orphan GPCR Kappa opioid receptor   380 aa 379 aa 22.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.6 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Onchocerca volvulus Phosphoinositide 3-kinase adapter subunit homolog Kappa opioid receptor   380 aa 323 aa 22.6 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 20.2 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 24.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Kappa opioid receptor   380 aa 313 aa 26.2 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 320 aa 20.6 %
Brugia malayi ORL1-like opioid receptor Kappa opioid receptor   380 aa 312 aa 25.3 %
Brugia malayi GnHR receptor homolog Kappa opioid receptor   380 aa 341 aa 20.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi p450 reductase, putative 0.1142 1 0.5
Giardia lamblia Hypothetical protein 0.1012 0.7743 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1142 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1142 1 1
Chlamydia trachomatis sulfite reductase 0.0705 0.2407 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.1142 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1142 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0705 0.2407 0.2407
Schistosoma mansoni NADPH flavin oxidoreductase 0.0575 0.0151 0.0151
Brugia malayi FAD binding domain containing protein 0.1142 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1142 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0567 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.1012 0.7743 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1142 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1142 1 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1142 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0567 0 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1142 1 1
Trichomonas vaginalis sulfite reductase, putative 0.1142 1 1
Loa Loa (eye worm) hypothetical protein 0.1142 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1142 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1142 1 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1142 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1142 1 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.1142 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1142 1 1
Leishmania major p450 reductase, putative 0.1142 1 1
Schistosoma mansoni cytochrome P450 reductase 0.1142 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.1142 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.08 uM Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting analysis ChEMBL. 25168746
Ki (binding) = 11.3 uM Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices membrane by liquid scintillation counting analysis ChEMBL. 25168746

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

No literature references available for this target.

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