Detailed information for compound 154324

Basic information

Technical information
  • TDR Targets ID: 154324
  • Name: methyl 3-[(3S,4S)-1-benzyl-4-[(4-phenylpiperi din-1-yl)methyl]pyrrolidin-3-yl]benzoate
  • MW: 468.63 | Formula: C31H36N2O2
  • H donors: 0 H acceptors: 1 LogP: 5.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)[C@H]1CN(C[C@@H]1CN1CCC(CC1)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C31H36N2O2/c1-35-31(34)28-14-8-13-27(19-28)30-23-33(20-24-9-4-2-5-10-24)22-29(30)21-32-17-15-26(16-18-32)25-11-6-3-7-12-25/h2-14,19,26,29-30H,15-18,20-23H2,1H3/t29-,30+/m0/s1
  • InChiKey: QVUSLFAVRYPDRJ-XZWHSSHBSA-N  

Network

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Synonyms

  • methyl 3-[(3S,4S)-1-benzyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-3-yl]benzoate
  • 3-[(3S,4S)-1-benzyl-4-[(4-phenyl-1-piperidinyl)methyl]-3-pyrrolidinyl]benzoic acid methyl ester
  • methyl 3-[(3S,4S)-1-(phenylmethyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-3-yl]benzoate
  • 3-[(3S,4S)-1-benzyl-4-[(4-phenylpiperidino)methyl]pyrrolidin-3-yl]benzoic acid methyl ester
  • methyl 3-[(3S,4S)-1-(phenylmethyl)-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-3-yl]benzoate
  • 3-[(3S,4S)-1-(phenylmethyl)-4-[(4-phenyl-1-piperidinyl)methyl]-3-pyrrolidinyl]benzoic acid methyl ester
  • 3-[(3S,4S)-1-(benzyl)-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-3-yl]benzoic acid methyl ester
  • (+/-)-rel-Benzoic acid, 3-[(3S,4S)-1-(phenylmethyl)-4-[(4-phenyl-1-piperidinyl)methyl]-3-pyrrolidinyl]-, methyl ester
  • AIDS-113323
  • AIDS113323

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 2 Starlite/ChEMBL References

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 conserved hypothetical protein 0.0218 0.129 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0375 0.329 0.329
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0218 0.129 0.1624
Echinococcus multilocularis carbonic anhydrase 0.0375 0.329 0.329
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0375 0.329 0.329
Schistosoma mansoni carbonic anhydrase 0.0375 0.329 0.329
Loa Loa (eye worm) hypothetical protein 0.0375 0.329 0.329
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0904 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0375 0.329 0.329
Loa Loa (eye worm) carbonic anhydrase 3 0.0904 1 1
Echinococcus granulosus carbonic anhydrase 0.0375 0.329 0.329
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0375 0.329 0.329
Echinococcus multilocularis carbonic anhydrase 0.0375 0.329 0.329
Schistosoma mansoni carbonic anhydrase-related 0.0375 0.329 0.329
Onchocerca volvulus 0.0116 0 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0904 1 1
Echinococcus multilocularis carbonic anhydrase 0.0375 0.329 0.329
Plasmodium vivax hypothetical protein, conserved 0.0116 0 0.5
Onchocerca volvulus 0.0116 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0904 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0375 0.329 0.329
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0375 0.329 0.329
Trichomonas vaginalis conserved hypothetical protein 0.0218 0.129 1
Mycobacterium ulcerans carbonic anhydrase 0.0504 0.4918 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0504 0.4918 1
Leishmania major carbonic anhydrase-like protein 0.0904 1 1
Schistosoma mansoni carbonic anhydrase 0.0504 0.4918 0.4918
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0904 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0904 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0904 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0904 1 1
Onchocerca volvulus 0.0116 0 0.5
Schistosoma mansoni hypothetical protein 0.0375 0.329 0.329
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0742 0.7944 1
Toxoplasma gondii hypothetical protein 0.0375 0.329 1
Echinococcus granulosus carbonic anhydrase 0.0375 0.329 0.329
Entamoeba histolytica carbonic anhydrase, putative 0.0504 0.4918 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0904 1 1
Echinococcus granulosus carbonic anhydrase 0.0375 0.329 0.329
Leishmania major carbonic anhydrase family protein, putative 0.0504 0.4918 0.4918
Plasmodium falciparum carbonic anhydrase 0.0375 0.329 0.5
Loa Loa (eye worm) hypothetical protein 0.0375 0.329 0.329
Mycobacterium ulcerans carbonic anhydrase 0.0218 0.129 0.2623
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0375 0.329 0.329
Echinococcus granulosus carbonic anhydrase II 0.0904 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0375 0.329 0.329
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0286 0.2154 0.2712
Loa Loa (eye worm) hypothetical protein 0.0375 0.329 0.329

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 nM Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells ChEMBL. 11591514
IC50 (binding) > 1000 nM Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells ChEMBL. 11591514

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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