Detailed information for compound 1718544

Basic information

Technical information
  • TDR Targets ID: 1718544
  • Name: 5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethyl phenyl)propanoyl]-[(1S)-1-(4-phenyl-3H-imidaz ol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
  • MW: 569.651 | Formula: C32H35N5O5
  • H donors: 4 H acceptors: 5 LogP: 0.85 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1C(=O)O)CN([C@H](c1[nH]cc(n1)c1ccccc1)C)C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)N
  • InChi: 1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
  • InChiKey: QFNHIDANIVGXPE-FNZWTVRRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)propanoyl]-[(1S)-1-(4-phenyl-3H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-benzoic acid
  • 5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropyl]-[(1S)-1-(4-phenyl-3H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
  • 5-[[[(2S)-2-amino-3-(4-aminocarbonyl-2,6-dimethyl-phenyl)propanoyl]-[(1S)-1-(4-phenyl-3H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Delta opioid receptor Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Cavia porcellus Kappa opioid receptor Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Rattus norvegicus Mu 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 386 aa 22.8 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
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 Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
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 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 320 aa 20.6 %
Echinococcus granulosus somatostatin receptor Kappa opioid receptor   380 aa 342 aa 19.6 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.6 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
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 %
Onchocerca volvulus Phospholipase d-related homolog Kappa opioid receptor   380 aa 326 aa 20.9 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 20.2 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni vesicular acetylcholine transporter 0.1619 0.6608 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.1941 1 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1619 0.6608 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.1619 0.6608 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1941 1 0.5
Leishmania major C-8 sterol isomerase-like protein 0.1941 1 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.1619 0.6608 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1619 0.6608 0.6608
Loa Loa (eye worm) hypothetical protein 0.1941 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1 nM Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay ChEMBL. 22695132
EC50 (functional) > 10000 nM Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay ChEMBL. 22695132
EC50 (functional) = 1.6 uM Agonist activity at kappa opioid receptor guinea pig colon tissue ChEMBL. 22695132
Inhibition (functional) Antagonist activity at delta opioid receptor expressed in CHO-hg cells assessed as inhibition of SNC-80-induced [35S]-GTPgammaS binding ChEMBL. 22695132
Ki (binding) = 0.9 nM Binding affinity to rat mu opioid receptor ChEMBL. 22695132
Ki (binding) = 1.3 nM Binding affinity to rat delta opioid receptor ChEMBL. 22695132
Ki (binding) = 55 nM Binding affinity to guinea pig kappa opioid receptor ChEMBL. 22695132

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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