Detailed information for compound 2102898

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.507 | Formula: C24H32O7
  • H donors: 0 H acceptors: 3 LogP: 2.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2([C@H](C1=O)[C@@]1(C)C[C@H](OC(=O)[C@@H]1CC2)c1ccoc1)C
  • InChi: 1S/C24H32O7/c1-22(13-28-4)10-16(20(26)29-5)23(2)8-6-15-21(27)31-17(14-7-9-30-12-14)11-24(15,3)18(23)19(22)25/h7,9,12,15-18H,6,8,10-11,13H2,1-5H3/t15-,16-,17-,18-,22+,23-,24-/m0/s1
  • InChiKey: WVTQRJIPWYDWIR-KKQDUSGVSA-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, kappa 1 Starlite/ChEMBL References
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References
Mus musculus opioid receptor, delta 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax glutathione reductase, putative 0.0043 0.0105 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0099 0.1039 0.8342
Loa Loa (eye worm) hypothetical protein 0.0118 0.1347 0.471
Loa Loa (eye worm) hypothetical protein 0.0208 0.286 1
Brugia malayi glutathione reductase 0.0043 0.0105 0.0369
Schistosoma mansoni eyes absent homolog 0.0208 0.286 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0044 0.0115 0.0115
Plasmodium falciparum thioredoxin reductase 0.0043 0.0105 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0043 0.0105 0.0369
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0099 0.1039 0.8342
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.011 0.1225 1
Brugia malayi hypothetical protein 0.0208 0.286 1
Mycobacterium tuberculosis Probable oxidoreductase 0.011 0.1225 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.286 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0099 0.1039 0.8342
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0118 0.1347 0.471
Loa Loa (eye worm) glutathione reductase 0.0043 0.0105 0.0369
Schistosoma mansoni hypothetical protein 0.008 0.0724 0.253
Brugia malayi Thioredoxin reductase 0.0043 0.0105 0.0369
Echinococcus granulosus thioredoxin glutathione reductase 0.0044 0.0115 0.0115
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0099 0.1039 0.8342
Loa Loa (eye worm) hypothetical protein 0.008 0.0724 0.253
Trypanosoma cruzi trypanothione reductase, putative 0.0043 0.0105 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.011 0.1225 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0099 0.1039 0.8342
Mycobacterium tuberculosis Probable reductase 0.0099 0.1039 0.8342
Leishmania major trypanothione reductase 0.0043 0.0105 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.008 0.0724 0.253
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0118 0.1347 0.471
Toxoplasma gondii thioredoxin reductase 0.0043 0.0105 0.5
Plasmodium falciparum glutathione reductase 0.0043 0.0105 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0043 0.0105 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0118 0.1347 0.471
Trypanosoma brucei trypanothione reductase 0.0043 0.0105 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.011 0.1225 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 19.2 nM Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding ChEMBL. 26330078
Emax (binding) = 123 % Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding relative to U50,488H ChEMBL. 26330078
Inhibition (binding) > 50 % Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes at 3 uM ChEMBL. 26330078
Inhibition (binding) > 50 % Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes at 3 uM ChEMBL. 26330078
Inhibition (binding) > 50 % Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes at 3 uM ChEMBL. 26330078
Ki (binding) = 4.7 nM Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes ChEMBL. 26330078
Ki (binding) > 1000 nM Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes ChEMBL. 26330078
Ki (binding) > 1000 nM Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes ChEMBL. 26330078

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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