Detailed information for compound 1575807

Basic information

Technical information
  • TDR Targets ID: 1575807
  • Name: 5-[(3R)-3-(3-hydroxyphenoxy)pyrrolidin-1-yl]- 5-methyl-2,2-di(phenyl)hexanamide
  • MW: 458.592 | Formula: C29H34N2O3
  • H donors: 2 H acceptors: 2 LogP: 5.13 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)O[C@@H]1CCN(C1)C(CCC(c1ccccc1)(c1ccccc1)C(=O)N)(C)C
  • InChi: 1S/C29H34N2O3/c1-28(2,31-19-16-26(21-31)34-25-15-9-14-24(32)20-25)17-18-29(27(30)33,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,20,26,32H,16-19,21H2,1-2H3,(H2,30,33)/t26-/m1/s1
  • InChiKey: OGDKFVQZFIMTCJ-AREMUKBSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(3R)-3-(3-hydroxyphenoxy)-1-pyrrolidinyl]-5-methyl-2,2-di(phenyl)hexanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 3 Starlite/ChEMBL References
Cavia porcellus Muscarinic acetylcholine receptor M3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M3   587 aa 506 aa 34.6 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M3   587 aa 504 aa 26.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.4356 1 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.225 0.3714 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.1145 0.0416 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.225 0.3714 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.225 0.3714 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.1145 0.0416 0.0416
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.225 0.3714 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.225 0.3714 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 67 uL/min/10^6cells Intrinsic clearance in human hepatocytes assessed per million cells ChEMBL. 21870878
IC50 (functional) = 3.87 nM Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig tracheal strips assessed as inhibition of electrically field-stimulated contractile response after 8 hrs ChEMBL. 21870878
Ki (binding) = 0.201 nM Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay ChEMBL. 21870878
Ki (functional) = 0.51 nM Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry ChEMBL. 21870878
T1/2 (binding) > 1440 min Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells assessed as dissociation half life at 100 fold human M1 receptor binding Ki concentration after 2 hrs by dilution-offset filter binding assay ChEMBL. 21870878
T1/2 (binding) > 1440 min Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells assessed as dissociation half life at 100 fold human M1 receptor binding Ki concentration after 24 hrs by dilution-offset filter binding assay ChEMBL. 21870878
Time (functional) > 16 hr Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig tracheal strips assessed as time taken for electrically field-stimulated contractile response to recover by 25 percent of inhibition at Emax after 2 hrs ChEMBL. 21870878

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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