Detailed information for compound 1729150

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.581 | Formula: C28H33N3O2
  • H donors: 4 H acceptors: 2 LogP: 4.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1c(C)cc(cc1C)O)N)N[C@@H]1CCNc2c1cc(cc2)CCc1ccccc1
  • InChi: 1S/C28H33N3O2/c1-18-14-22(32)15-19(2)23(18)17-25(29)28(33)31-27-12-13-30-26-11-10-21(16-24(26)27)9-8-20-6-4-3-5-7-20/h3-7,10-11,14-16,25,27,30,32H,8-9,12-13,17,29H2,1-2H3,(H,31,33)/t25-,27+/m0/s1
  • InChiKey: PAYPABWTCYOWGX-AHKZPQOWSA-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
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 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
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
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 GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
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 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0.1688 0.1688
Trichomonas vaginalis hypothetical protein 0.0762 0.2522 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0762 0.2522 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0762 0.2522 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0762 0.2522 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0762 0.2522 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0.1688 0.1688
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0762 0.2522 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0762 0.2522 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0762 0.2522 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0762 0.2522 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis ChEMBL. 23419026
EC50 (functional) Agonist activity at rat DOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis ChEMBL. 23419026
EC50 (functional) = 1.1 nM Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis ChEMBL. 23419026
Emax (functional) = 45 % Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding at 10 uM after 1 hr by liquid scintillation counting analysis relative to DAMGO ChEMBL. 23419026
Ki (binding) = 0.24 nM Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis ChEMBL. 23419026
Ki (binding) = 8.9 nM Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis ChEMBL. 23419026
Ki (binding) = 25 nM Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis ChEMBL. 23419026

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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