Detailed information for compound 66934

Basic information

Technical information
  • TDR Targets ID: 66934
  • Name: [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]pr opan-2-yl]phenyl]-phenylmethanone
  • MW: 389.573 | Formula: C27H35NO
  • H donors: 0 H acceptors: 1 LogP: 7.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1cccc(c1)C(=O)c1ccccc1)CN1CCCC1CC1CCCCC1
  • InChi: 1S/C27H35NO/c1-21(20-28-17-9-16-26(28)18-22-10-4-2-5-11-22)24-14-8-15-25(19-24)27(29)23-12-6-3-7-13-23/h3,6-8,12-15,19,21-22,26H,2,4-5,9-11,16-18,20H2,1H3
  • InChiKey: ZWPMHMTXDJDQML-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-1-methyl-ethyl]phenyl]-phenyl-methanone
  • [3-[2-[2-(cyclohexylmethyl)-1-pyrrolidinyl]-1-methylethyl]phenyl]-phenylmethanone
  • [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenyl-methanone
  • [3-[2-[2-(cyclohexylmethyl)pyrrolidino]-1-methyl-ethyl]phenyl]-phenyl-methanone

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0198 0.2717 0.2652
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0198 0.2717 0.2652
Loa Loa (eye worm) hypothetical protein 0.006 0.0089 0.0148
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0137 0.1555 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.037 0.601 1
Leishmania major hypothetical protein, conserved 0.0061 0.011 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0089 0.0148
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0198 0.2717 0.2652
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0.011 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0061 0.011 0.0021
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0198 0.2717 0.2652
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0.011 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.037 0.601 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0061 0.011 0.0021
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.037 0.601 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0198 0.2717 0.4521
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0061 0.011 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.037 0.601 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0198 0.2717 0.2652
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0198 0.2717 0.2652
Loa Loa (eye worm) protein-tyrosine phosphatase 0.037 0.601 1
Trichomonas vaginalis pps1 dual specificty phosphatase, putative 0.058 1 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0198 0.2717 0.4439
Onchocerca volvulus 0.0198 0.2717 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0198 0.2717 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0198 0.2717 0.2652
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0198 0.2717 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0198 0.2717 0.2652

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 40 % The mean increase in paw volume was compared between drug treated groups and placebo to calculate the percent inhibition in rats at 0.08 mmol/kg by carrageenin Edema Assay; 40-49 ChEMBL. 6502598
Inhibition (functional) = 70 % The percent inhibition was calculated from the average differences in hind paw volume between the adjuvant injected controls and the adjuvant-injected medicated rats at 0.08 mmol/kg; 70-79 ChEMBL. 6502598

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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