Detailed information for compound 153482

Basic information

Technical information
  • TDR Targets ID: 153482
  • Name: 1-[[(3S,4S)-1-(benzenesulfonyl)-4-phenylpyrro lidin-3-yl]methyl]-4-phenylpiperidine
  • MW: 460.631 | Formula: C28H32N2O2S
  • H donors: 0 H acceptors: 2 LogP: 5.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(c1ccccc1)N1C[C@@H]([C@H](C1)CN1CCC(CC1)c1ccccc1)c1ccccc1
  • InChi: 1S/C28H32N2O2S/c31-33(32,27-14-8-3-9-15-27)30-21-26(28(22-30)25-12-6-2-7-13-25)20-29-18-16-24(17-19-29)23-10-4-1-5-11-23/h1-15,24,26,28H,16-22H2/t26-,28+/m0/s1
  • InChiKey: WNJMESXYCKJYEA-XTEPFMGCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[(3S,4S)-1-(benzenesulfonyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-phenyl-piperidine
  • 1-[[(3S,4S)-1-(benzenesulfonyl)-4-phenyl-3-pyrrolidinyl]methyl]-4-phenylpiperidine
  • 4-phenyl-1-[[(3S,4S)-4-phenyl-1-(phenylsulfonyl)pyrrolidin-3-yl]methyl]piperidine
  • 1-[[(3S,4S)-1-besyl-4-phenyl-pyrrolidin-3-yl]methyl]-4-phenyl-piperidine
  • 4-phenyl-1-[[(3S,4S)-4-phenyl-1-phenylsulfonylpyrrolidin-3-yl]methyl]piperidine
  • 4-phenyl-1-[[(3S,4S)-4-phenyl-1-phenylsulfonyl-pyrrolidin-3-yl]methyl]piperidine
  • 4-phenyl-1-[[(3S,4S)-4-phenyl-1-phenylsulfonyl-3-pyrrolidinyl]methyl]piperidine
  • 4-Phenyl-1-{[(3S,4S)-4-phenyl-1-(phenylsulfonyl)-3-pyrrolidinyl]methyl}piperidine
  • AIDS-080614
  • AIDS080614

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
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0066 0.0762 0.1494
Loa Loa (eye worm) hypothetical protein 0.0678 1 1
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0053 0.0563 0.1105
Mycobacterium leprae Possible regulatory protein 0.0053 0.0563 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0101 0.1301 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0034 0.0283 0.2172
Mycobacterium ulcerans putative regulatory protein 0.015 0.2027 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0101 0.1301 0.3172
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0053 0.0563 0.0563
Leishmania major protein kinase, putative 0.0053 0.0563 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0066 0.0762 0.1494
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0053 0.0563 0.4331
Echinococcus multilocularis transfer RNA-Lys 0.015 0.2027 0.3977
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0053 0.0563 0.4331
Schistosoma mansoni jun-related protein 0.0287 0.41 1
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0053 0.0563 0.1105
Trichomonas vaginalis guanylate cyclase, putative 0.0053 0.0563 0.4331
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0101 0.1301 0.2551
Brugia malayi hypothetical protein 0.0277 0.3954 0.3954
Trichomonas vaginalis guanylate cyclase, putative 0.0053 0.0563 0.4331
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0066 0.0762 0.0762
Echinococcus granulosus aryl hydrocarbon receptor 0.0053 0.0563 0.1105
Echinococcus multilocularis aryl hydrocarbon receptor 0.0053 0.0563 0.1105
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0053 0.0563 0.4331
Echinococcus multilocularis jun protein 0.0353 0.5098 1
Onchocerca volvulus 0.0277 0.3954 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0031 0.0237 0.1824
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0081 0.0988 0.6931
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0053 0.0563 1
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0053 0.0563 0.4331
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0034 0.0283 0.2172
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0098 0.1255 0.9555
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0101 0.1301 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0202 0.282 0.6878
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0053 0.0563 0.4331
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0034 0.0283 0.2172
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0034 0.0283 1
Trichomonas vaginalis adenylate cyclase, putative 0.0053 0.0563 0.4331
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0015 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0101 0.1301 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0101 0.1301 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0049 0.0509 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0563 0.4331
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0034 0.0283 0.2172
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0053 0.0563 0.4331
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0101 0.1301 0.2551
Loa Loa (eye worm) phosphatidylinositol 3 0.0081 0.0988 0.0988
Brugia malayi hypoxia-induced factor 1 0.0625 0.9208 0.9208
Brugia malayi bZIP transcription factor family protein 0.0353 0.5098 0.5098
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.007 0.0821 0.6316
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0563 0.4331
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0053 0.0563 0.4331
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.007 0.0821 0.6316
Loa Loa (eye worm) hypothetical protein 0.0343 0.4952 0.4952
Brugia malayi PAS domain containing protein 0.0202 0.282 0.282
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0053 0.0563 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0101 0.1301 0.1301
Schistosoma mansoni single-minded 0.0202 0.282 0.6878
Echinococcus granulosus jun protein 0.0353 0.5098 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0563 0.4331
Loa Loa (eye worm) hypoxia-induced factor 1 0.0625 0.9208 0.9208
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0353 0.5098 1
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0053 0.0563 0.4331
Loa Loa (eye worm) hypothetical protein 0.0036 0.031 0.031
Plasmodium falciparum nitric oxide synthase, putative 0.0015 0 0.5
Entamoeba histolytica hypothetical protein 0.0081 0.0988 0.6931
Leishmania major protein kinase, putative 0.0053 0.0563 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0045 0.0449 0.1637
Loa Loa (eye worm) hypothetical protein 0.0053 0.0563 0.0563
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0353 0.5098 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0101 0.1301 1
Echinococcus granulosus single minded 2 0.015 0.2027 0.3977
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0053 0.0563 0.4331
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0053 0.0563 0.4331
Schistosoma mansoni hypothetical protein 0.0287 0.41 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0101 0.1301 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0031 0.0237 0.0237
Brugia malayi bHLH-PAS transcription factor 0.015 0.2027 0.2027
Loa Loa (eye worm) hypothetical protein 0.0066 0.0762 0.0762
Onchocerca volvulus 0.015 0.2027 0.4319
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0034 0.0283 0.0689
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0034 0.0283 0.0283
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0053 0.0563 0.4331

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 152 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) = 152 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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