Detailed information for compound 172054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.497 | Formula: C26H27NO3
  • H donors: 1 H acceptors: 2 LogP: 4.05 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC23[C@@H]4C1Cc1c2c(O[C@H]3C(=O)[C@@]2(C4)CCc3c(C2)cccc3)c(cc1)O
  • InChi: 1S/C26H27NO3/c1-27-11-10-26-18-14-25(9-8-15-4-2-3-5-17(15)13-25)23(29)24(26)30-22-20(28)7-6-16(21(22)26)12-19(18)27/h2-7,18-19,24,28H,8-14H2,1H3/t18-,19?,24-,25-,26?/m0/s1
  • InChiKey: IIUUDIMDIVXVIV-ZHJCRICOSA-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
Mus musculus opioid receptor, delta 1 Starlite/ChEMBL References
Mus musculus opioid receptor, mu 1 Starlite/ChEMBL References
Mus musculus opioid receptor, kappa 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin 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 hypothetical protein opioid receptor, kappa 1 380 aa 323 aa 20.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major acetyl-CoA carboxylase, putative 0.602 0.3872 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2293 0.1193 0.2839
Schistosoma mansoni acetyl-CoA carboxylase 0.602 0.3872 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1027 0.0283 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0816 0.0131 0.0338
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4356 0.2676 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.602 0.3872 1
Brugia malayi Carboxyl transferase domain containing protein 0.5809 0.3721 0.5
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.602 0.3872 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2293 0.1193 1
Chlamydia trachomatis biotin carboxylase 0.2082 0.1041 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2293 0.1193 0.5074
Toxoplasma gondii pyruvate carboxylase 0.2293 0.1193 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.602 0.3872 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4356 0.2676 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2293 0.1193 0.1076
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.602 0.3872 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2293 0.1193 0.1076
Schistosoma mansoni pyruvate carboxylase 0.2293 0.1193 0.2839
Leishmania major carboxylase, putative 0.2293 0.1193 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2293 0.1193 0.1076
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2293 0.1193 0.2839
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.602 0.3872 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1027 0.0283 0.5
Mycobacterium ulcerans short chain dehydrogenase 1.4543 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2293 0.1193 0.1076
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2293 0.1193 0.2839
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2293 0.1193 0.3081
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0816 0.0131 0.0338
Trypanosoma cruzi acetyl-CoA carboxylase 0.3727 0.2224 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2293 0.1193 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2293 0.1193 0.2839
Mycobacterium ulcerans pyruvate carboxylase 0.2293 0.1193 0.1076
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.5809 0.3721 0.5
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2293 0.1193 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2293 0.1193 0.5074
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2293 0.1193 0.3081
Trypanosoma brucei unspecified product 0.1507 0.0628 0.1329
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2293 0.1193 0.1076

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 107 nM Agonist activity of the compound expressed as inhibitory concentration against contraction of electrically stimulated guinea pig ileum ChEMBL. 9301669
IC50 ratio (binding) Ability of the compound to inhibit binding of ethylketazocine to Opioid receptor kappa 1 was determined using guinea pig ileal longitudinal muscle; 'e' indicates not determined ChEMBL. 9301669
IC50 ratio (binding) Ability of the compound to inhibit binding of morphine to Opioid receptor mu 1 was determined using guinea pig ileal longitudinal muscle; '-' indicates not determined ChEMBL. 9301669
IC50 ratio (binding) = 3.6 Ability of the compound to inhibit binding of DADLE to Opioid receptor delta 1 was determined using mouse vas deferens ChEMBL. 9301669
IC50 ratio (binding) 0 Ability of the compound to inhibit binding of morphine to Opioid receptor mu 1 was determined using guinea pig ileal longitudinal muscle; '-' indicates not determined ChEMBL. 9301669
IC50 ratio (binding) 0 Ability of the compound to inhibit binding of ethylketazocine to Opioid receptor kappa 1 was determined using guinea pig ileal longitudinal muscle; 'e' indicates not determined ChEMBL. 9301669
IC50 ratio (binding) = 3.6 Ability of the compound to inhibit binding of DADLE to Opioid receptor delta 1 was determined using mouse vas deferens ChEMBL. 9301669
Ki (binding) = 119 nM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) = 119 nM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) = 182 nM Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) = 182 nM Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) > 1000 nM Inhibition of [3H]-U-69,593 binding to Opioid receptor kappa 1 from mouse brain membranes. ChEMBL. 9301669
Ki (binding) > 1000 nM Inhibition of [3H]-U-69,593 binding to Opioid receptor kappa 1 from mouse brain membranes. ChEMBL. 9301669
Max response (functional) = 17 % Agonist activity of the compound expressed as percent inhibition of contraction of electrically stimulated mouse vas deferens at a concentration of 1 microM ChEMBL. 9301669
Max response (functional) = 17 % Agonist activity of the compound expressed as percent inhibition of contraction of electrically stimulated mouse vas deferens at a concentration of 1 microM ChEMBL. 9301669

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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