Detailed information for compound 1780143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.466 | Formula: C23H27NO2
  • H donors: 1 H acceptors: 1 LogP: 4.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)[C@@]1(CCN(C[C@@H]1O2)CC1CC1)CCc1ccccc1
  • InChi: 1S/C23H27NO2/c25-19-8-9-21-20(14-19)23(11-10-17-4-2-1-3-5-17)12-13-24(15-18-6-7-18)16-22(23)26-21/h1-5,8-9,14,18,22,25H,6-7,10-13,15-16H2/t22-,23-/m0/s1
  • InChiKey: UOEDUDFJERAGOF-GOTSBHOMSA-N  

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 opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2461 0.8699 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.2461 0.8699 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2461 0.8699 0.7866
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1189 0.3905 0.4489
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1593 0.5427 1
Mycobacterium ulcerans carbonic anhydrase 0.2807 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2461 0.8699 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2461 0.8699 0.7866
Leishmania major carbonic anhydrase family protein, putative 0.2807 1 1
Plasmodium falciparum carbonic anhydrase 0.1189 0.3905 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.2807 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.1189 0.3905 0.4489
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1189 0.3905 0.4489
Loa Loa (eye worm) hypothetical protein 0.1189 0.3905 0.4489
Schistosoma mansoni carbonic anhydrase 0.2807 1 1
Echinococcus granulosus carbonic anhydrase 0.1189 0.3905 0.4489
Echinococcus multilocularis carbonic anhydrase 0.1189 0.3905 0.4489
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0.1813 0.2084
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2461 0.8699 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0.1813 0.2084
Echinococcus multilocularis carbonic anhydrase 0.1189 0.3905 0.4489
Echinococcus granulosus carbonic anhydrase II 0.2461 0.8699 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1189 0.3905 0.4489
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1189 0.3905 0.4489
Echinococcus multilocularis carbonic anhydrase II 0.2461 0.8699 1
Trichomonas vaginalis conserved hypothetical protein 0.1214 0.3998 0.5
Loa Loa (eye worm) hypothetical protein 0.1189 0.3905 0.4489
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1189 0.3905 0.4489
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2461 0.8699 0.5
Toxoplasma gondii hypothetical protein 0.1189 0.3905 0.5
Echinococcus granulosus carbonic anhydrase 0.1189 0.3905 0.4489
Loa Loa (eye worm) hypothetical protein 0.1189 0.3905 0.4489
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2461 0.8699 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1189 0.3905 0.4489
Trichomonas vaginalis conserved hypothetical protein 0.1214 0.3998 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.2461 0.8699 0.5
Echinococcus granulosus carbonic anhydrase 0.1189 0.3905 0.4489

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 135 nM Partial agonist activity at human recombinant kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis ChEMBL. 23618710
Emax (functional) = 18 % Partial agonist activity at human recombinant kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis relative to (-)-U50,488 ChEMBL. 23618710
Ke (functional) = 8 nM Antagonist activity at human recombinant mu opioid receptor expressed in CHO cell membranes assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding by liquid scintillation counting analysis ChEMBL. 23618710
Ke (functional) = 32 nM Antagonist activity at human recombinant kappa opioid receptor expressed in CHO cell membranes assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding by liquid scintillation counting analysis ChEMBL. 23618710
Ke (functional) = 64 nM Antagonist activity at human recombinant delta opioid receptor expressed in mouse/rat NG108-15 cell membranes assessed as inhibition of SNC80-induced [35S]GTPgammaS binding by liquid scintillation counting analysis ChEMBL. 23618710
Ki (binding) = 5 nM Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis ChEMBL. 23618710
Ki (binding) = 16 nM Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis ChEMBL. 23618710
Ki (binding) = 24 nM Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis ChEMBL. 23618710

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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