Detailed information for compound 1601630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 699.796 | Formula: C37H45N7O7
  • H donors: 8 H acceptors: 7 LogP: 1.39 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1NCCCC[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C1)C(=O)N)Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C37H45N7O7/c38-27(19-25-14-16-26(45)17-15-25)34(48)41-28-13-7-8-18-40-32(46)22-29(33(39)47)42-36(50)30(20-23-9-3-1-4-10-23)44-37(51)31(43-35(28)49)21-24-11-5-2-6-12-24/h1-6,9-12,14-17,27-31,45H,7-8,13,18-22,38H2,(H2,39,47)(H,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/t27-,28+,29-,30-,31-/m0/s1
  • InChiKey: XGFIVOHFTMYGLC-JZVHMONDSA-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 opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References
Cavia porcellus Kappa opioid receptor Starlite/ChEMBL References
Rattus norvegicus Delta 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
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Onchocerca volvulus Phosphoinositide 3-kinase adapter subunit homolog Kappa opioid receptor   380 aa 323 aa 22.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
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 Phospholipase d-related homolog Kappa opioid receptor   380 aa 326 aa 20.9 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Kappa opioid receptor   380 aa 395 aa 20.3 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 320 aa 20.6 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 20.2 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 24.2 %
Schistosoma mansoni rhodopsin-like orphan GPCR Kappa opioid receptor   380 aa 379 aa 22.4 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.6 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0741 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.03 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0741 1 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0741 1 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0741 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0741 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 1 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0741 1 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0741 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 8.18 Agonist activity at human recombinant KOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis ChEMBL. 26785295
EC50 (binding) = 8.69 Agonist activity at human recombinant MOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis ChEMBL. 26785295
ED50 (functional) = 0.05 ug Antinociceptive activity in icv dosed in Swiss albino mouse assessed as jumping latency by hot plate method ChEMBL. 22047797
ED50 (functional) = 0.05 ug Antinociceptive activity in icv dosed BalbC albino mouse assessed as latency of jumping after 10 mins by hot-plate method ChEMBL. 26785295
Emax (binding) = 106 % Agonist activity at human recombinant KOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis relative to DynA ChEMBL. 26785295
IC50 (binding) = 0.56 nM Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintillation counting ChEMBL. 22047797
IC50 (binding) = 0.56 nM Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method ChEMBL. 25456075
IC50 (binding) = 2.36 nM Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig membranes by liquid scintillation counting method ChEMBL. 25456075
IC50 (binding) = 279 nM Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membrane by liquid scintillation counting ChEMBL. 22047797
IC50 (binding) = 279 nM Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes by liquid scintillation counting method ChEMBL. 25456075
Intrinsic activity (binding) = 0.83 Agonist activity at human recombinant MOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis relative to EM2 ChEMBL. 26785295
Ki (binding) = 0.35 nM Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid scintillation counting analysis ChEMBL. 26785295
Ki (binding) = 1.12 nM Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenates by liquid scintillation counting analysis ChEMBL. 26785295
Ki (binding) = 170.86 nM Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenates by liquid scintillation counting analysis ChEMBL. 26785295

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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