Detailed information for compound 66532

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.459 | Formula: C24H24N2O3
  • H donors: 2 H acceptors: 1 LogP: 2.89 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2cccc1)C
  • InChi: 1S/C24H24N2O3/c1-26-10-9-23-19-13-7-8-17(28-2)21(19)29-22(23)20-15(12-24(23,27)18(26)11-13)14-5-3-4-6-16(14)25-20/h3-8,18,22,25,27H,9-12H2,1-2H3/t18-,22+,23+,24-/m1/s1
  • InChiKey: HPRLAWOHFRYBFS-IBURTVSXSA-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
Rattus norvegicus Delta opioid receptor Starlite/ChEMBL References
Cavia porcellus Kappa opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 24.2 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 20.2 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.6 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Phospholipase d-related homolog Kappa opioid receptor   380 aa 326 aa 20.9 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Echinococcus granulosus somatostatin receptor Kappa opioid receptor   380 aa 342 aa 19.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 320 aa 20.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Schistosoma mansoni rhodopsin-like orphan GPCR Kappa opioid receptor   380 aa 379 aa 22.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Onchocerca volvulus Phosphoinositide 3-kinase adapter subunit homolog Kappa opioid receptor   380 aa 323 aa 22.6 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.02 0.2759 0.8751
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0078 0.0727 0.5294
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0038 0.0056 0.0426
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0114 0.1323 0.0717
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0038 0.0056 0.0039
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0114 0.1323 0.411
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0074 0.0652 0.1952
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0186 0.2526 0.2005
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0061 0.0437 0.3301
Loa Loa (eye worm) hypothetical protein 0.006 0.0427 0.1354
Entamoeba histolytica hypothetical protein 0.0091 0.0934 0.6931
Schistosoma mansoni protein kinase 0.0201 0.2769 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0061 0.0437 0.3301
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0114 0.1323 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0114 0.1323 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0091 0.0934 0.6931
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0114 0.1323 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0114 0.1323 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0201 0.2769 0.2264
Loa Loa (eye worm) hypothetical protein 0.0074 0.0652 0.2069
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0038 0.0056 0.5
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0114 0.1323 0.0717
Loa Loa (eye worm) hypothetical protein 0.0224 0.3152 1
Schistosoma mansoni protein kinase 0.0201 0.2769 1
Brugia malayi Neuronal symmetry protein 1 0.0201 0.2769 0.8765
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0582 0.9142 0.9082
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0061 0.0437 0.1385
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0051 0.0264 0.1637
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0056 0.0034
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0114 0.1323 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0114 0.1323 0.4689
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0078 0.0727 0.5294
Loa Loa (eye worm) hypothetical protein 0.0037 0.0046 0.0145
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0224 0.3152 1
Loa Loa (eye worm) hypothetical protein 0.004 0.009 0.0286
Loa Loa (eye worm) phosphatidylinositol 3 0.0091 0.0934 0.2963
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0336 0.1064
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0201 0.2769 0.2264
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0336 0.0933
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0055 0.0338 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0114 0.1323 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0111 0.1266 0.9555
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0186 0.2526 0.2005

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.8 nM Ability of the compound to displace [3H]-DADLE radioligand from Opioid receptor delta 1 ChEMBL. 10229636
Ki (binding) = 0.8 nM Ability of the compound to displace [3H]-DADLE radioligand from Opioid receptor delta 1 ChEMBL. 10229636
Ki (binding) = 30.4 nM Ability of the compound to displace [3H]U69,593 radioligand from Opioid receptor kappa 1 ChEMBL. 10229636
Ki (binding) = 30.4 nM Ability of the compound to displace [3H]U69,593 radioligand from Opioid receptor kappa 1 ChEMBL. 10229636
Ki (binding) = 66 nM Ability of the compound to displace [3H]-DAMGO radioligand from Opioid receptor mu 1 ChEMBL. 10229636
Ki (binding) = 66 nM Ability of the compound to displace [3H]-DAMGO radioligand from Opioid receptor mu 1 ChEMBL. 10229636
Selectivity ratio (binding) = 83 Selectivity Ratio of Ki of Mu receptor/ Ki of Delta receptor ChEMBL. 10229636
Selectivity ratio (binding) = 2700 Selectivity Ratio of Ki of Kappa receptor/ Ki of Delta receptor ChEMBL. 10229636

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.