Detailed information for compound 152009

Basic information

Technical information
  • TDR Targets ID: 152009
  • Name: [(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl) methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanon e
  • MW: 430.605 | Formula: C27H30N2OS
  • H donors: 0 H acceptors: 1 LogP: 5.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccs1)N1C[C@@H]([C@H](C1)c1ccccc1)CN1CCC(CC1)c1ccccc1
  • InChi: 1S/C27H30N2OS/c30-27(26-12-7-17-31-26)29-19-24(25(20-29)23-10-5-2-6-11-23)18-28-15-13-22(14-16-28)21-8-3-1-4-9-21/h1-12,17,22,24-25H,13-16,18-20H2/t24-,25+/m0/s1
  • InChiKey: CVLFQNKIXDJJFJ-LOSJGSFVSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-(2-thienyl)methanone
  • [(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidinyl)methyl]-1-pyrrolidinyl]-(2-thienyl)methanone
  • [(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-yl-methanone
  • [(3S,4S)-3-phenyl-4-[(4-phenylpiperidino)methyl]pyrrolidino]-(2-thienyl)methanone
  • (+/-)-rel-Piperidine, 4-phenyl-1-[[(3S,4S)-4-phenyl-1-(2-thienylcarbonyl)-3-pyrrolidinyl]methyl]-
  • AIDS-113311
  • AIDS113311

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
Brugia malayi Steroid receptor seven-up type 2 0.0104 0.0508 0.0535
Echinococcus granulosus FTZ F1 alpha 0.0104 0.0508 0.0712
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0104 0.0508 0.0535
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0104 0.0508 0.0535
Loa Loa (eye worm) hypothetical protein 0.0104 0.0508 0.0535
Brugia malayi nuclear receptor RXR 0.0055 0.0054 0.0057
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0104 0.0508 0.0767
Schistosoma mansoni hypothetical protein 0.0168 0.1103 0.1547
Schistosoma mansoni thyroid hormone receptor 0.0104 0.0508 0.0712
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0104 0.0508 0.0712
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0104 0.0508 0.0712
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0104 0.0508 0.0535
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0104 0.0508 0.0535
Brugia malayi hypothetical protein 0.0235 0.1718 0.181
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0104 0.0508 0.0535
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.1718 0.2595
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0104 0.0508 0.0712
Brugia malayi nuclear receptor NHR-88 0.0104 0.0508 0.0535
Loa Loa (eye worm) hypothetical protein 0.0104 0.0508 0.0535
Echinococcus granulosus retinoic acid receptor rxr beta a 0.082 0.7128 1
Schistosoma mansoni coup transcription factor 0.0104 0.0508 0.0712
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0104 0.0508 0.0712
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0104 0.0508 0.0712
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0104 0.0508 0.0767
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0104 0.0508 0.0712
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0104 0.0508 0.0767
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0104 0.0508 0.0712
Echinococcus multilocularis FTZ F1 alpha 0.0104 0.0508 0.0767
Schistosoma mansoni RAR-like nuclear receptor 0.0104 0.0508 0.0712
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0104 0.0508 0.0767
Brugia malayi nuclear hormone receptor 0.0104 0.0508 0.0535
Schistosoma mansoni steroid hormone receptor ad4bp 0.0104 0.0508 0.0712
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0104 0.0508 0.0535
Brugia malayi hypothetical protein 0.0055 0.0054 0.0057
Loa Loa (eye worm) steroid hormone receptor 0.0104 0.0508 0.0535
Echinococcus multilocularis geminin 0.0168 0.1103 0.1666
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0055 0.0054 0.0076
Echinococcus granulosus ecdysone induced protein 78C 0.0104 0.0508 0.0712
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0104 0.0508 0.0535
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0104 0.0508 0.0712
Brugia malayi Nuclear hormone receptor-like 1 0.0055 0.0054 0.0057
Brugia malayi ecdysteroid receptor 0.0104 0.0508 0.0535
Echinococcus multilocularis thyroid hormone receptor alpha 0.0104 0.0508 0.0767
Schistosoma mansoni retinoic acid receptor RXR 0.082 0.7128 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0104 0.0508 0.0535
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0104 0.0508 0.0535
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0104 0.0508 0.0535
Echinococcus granulosus geminin 0.0168 0.1103 0.1547
Onchocerca volvulus 0.0104 0.0508 0.0508
Brugia malayi hypothetical protein 0.0055 0.0054 0.0057
Brugia malayi steroid hormone receptor 0.0104 0.0508 0.0535
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0104 0.0508 0.0535
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0055 0.0054 0.0082
Loa Loa (eye worm) hypothetical protein 0.0104 0.0508 0.0535
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.1718 0.2411
Loa Loa (eye worm) hypothetical protein 0.0055 0.0054 0.0057
Loa Loa (eye worm) hypothetical protein 0.0055 0.0054 0.0057
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0104 0.0508 0.0535
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0104 0.0508 0.0535
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0055 0.0054 0.0076
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0104 0.0508 0.0767
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0104 0.0508 0.0535
Loa Loa (eye worm) hypothetical protein 0.0104 0.0508 0.0535
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0104 0.0508 0.0535
Brugia malayi nuclear hormone receptor 0.1075 0.9492 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0765 0.662 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0054 0.0057
Loa Loa (eye worm) hypothetical protein 0.0055 0.0054 0.0057
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0055 0.0054 0.0057
Loa Loa (eye worm) hypothetical protein 0.1026 0.9039 0.9523
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0104 0.0508 0.0535
Echinococcus multilocularis ecdysone induced protein 78C 0.0104 0.0508 0.0767
Brugia malayi Nuclear hormone receptor-like 1 0.0104 0.0508 0.0535
Brugia malayi Nuclear hormone receptor-like 1 0.0055 0.0054 0.0057
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0104 0.0508 0.0767
Loa Loa (eye worm) hypothetical protein 0.0235 0.1718 0.181
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0055 0.0054 0.0076
Loa Loa (eye worm) hypothetical protein 0.0104 0.0508 0.0535
Brugia malayi photoreceptor-specific nuclear receptor 0.0104 0.0508 0.0535
Schistosoma mansoni thyroid hormone receptor 0.0104 0.0508 0.0712
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1075 0.9492 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0104 0.0508 0.0712
Loa Loa (eye worm) hypothetical protein 0.0055 0.0054 0.0057
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0104 0.0508 0.0535
Onchocerca volvulus Protein ultraspiracle homolog 0.0104 0.0508 0.0508
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0104 0.0508 0.0712
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0104 0.0508 0.0712
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0104 0.0508 0.0535
Schistosoma mansoni nuclear hormone receptor 0.0104 0.0508 0.0712
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0104 0.0508 0.0535
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0104 0.0508 0.0535
Loa Loa (eye worm) hypothetical protein 0.0104 0.0508 0.0535
Loa Loa (eye worm) hypothetical protein 0.0104 0.0508 0.0535
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0104 0.0508 0.0712
Onchocerca volvulus Bile acid receptor homolog 0.0104 0.0508 0.0508
Schistosoma mansoni hypothetical protein 0.0168 0.1103 0.1547
Loa Loa (eye worm) hypothetical protein 0.0104 0.0508 0.0535

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 46 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) = 46 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.