Detailed information for compound 972755

Basic information

Technical information
  • TDR Targets ID: 972755
  • Name: (2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-[2-(p henylmethyl)-3H-imidazol-4-yl]piperidin-1-yl] methyl]pyrrolidin-1-yl]butanoic acid
  • MW: 500.675 | Formula: C31H40N4O2
  • H donors: 2 H acceptors: 3 LogP: 3.13 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC([C@@H](N1C[C@@H]([C@H](C1)CN1CCC(CC1)c1cnc([nH]1)Cc1ccccc1)c1ccccc1)C(=O)O)C
  • InChi: 1S/C31H40N4O2/c1-22(2)30(31(36)37)35-20-26(27(21-35)24-11-7-4-8-12-24)19-34-15-13-25(14-16-34)28-18-32-29(33-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,32,33)(H,36,37)/t26-,27+,30+/m0/s1
  • InChiKey: FSIBUKMTKYVVLL-PVTPYKNESA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-[2-(phenylmethyl)-3H-imidazol-4-yl]-1-piperidyl]methyl]pyrrolidin-1-yl]butanoic acid
  • (2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-[2-(phenylmethyl)-3H-imidazol-4-yl]-1-piperidinyl]methyl]-1-pyrrolidinyl]butanoic acid
  • (2R)-2-[(3S,4S)-3-[[4-[2-(benzyl)-3H-imidazol-4-yl]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-3-methyl-butyric acid
  • AIDS211911
  • (2R)-2-((3S,4S)-3-{[4-(2-Benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)-3-methylbutanoic acid
  • AIDS-211911

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
Loa Loa (eye worm) hypothetical protein 0.0909 0.1435 0.0195
Echinococcus multilocularis glutamate receptor 2 0.18 0.8634 0.8634
Schistosoma mansoni glutamate receptor kainate 0.1292 0.4535 1
Brugia malayi Glutamate receptor 1 precursor 0.18 0.8634 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.1461 0.5901 0.5901
Loa Loa (eye worm) hypothetical protein 0.0909 0.1435 0.0195
Echinococcus multilocularis glutamate receptor 4 0.0909 0.1435 0.1435
Echinococcus multilocularis glutamate receptor 2 0.1969 1 1
Loa Loa (eye worm) glutamate receptor 1 0.18 0.8634 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1461 0.5901 0.5901
Echinococcus multilocularis glutamate receptor subunit protein glur 0.1238 0.4099 0.4099
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.1461 0.5901 0.5901
Schistosoma mansoni glutamate receptor kainate 0.1292 0.4535 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1461 0.5901 0.5901
Echinococcus granulosus glutamate receptor 2 0.1639 0.7336 0.7336
Echinococcus granulosus glutamate receptor subunit protein glur 0.1238 0.4099 0.4099
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0786 0.0443 0.0443
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.1969 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0755 0.0195 0.0195
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.1969 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0891 0.1291 0.1291
Echinococcus granulosus Solute carrier family 22 5 0.1048 0.2564 0.2564
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.1461 0.5901 0.5901
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.1461 0.5901 0.5901
Echinococcus granulosus glutamate NMDA receptor subunit 0.0891 0.1291 0.1291
Schistosoma mansoni glutamate receptor NMDA 0.106 0.2657 0.421
Loa Loa (eye worm) hypothetical protein 0.0909 0.1435 0.0195
Echinococcus granulosus glutamate receptor 1 0.0909 0.1435 0.1435
Brugia malayi Glutamate receptor 2 precursor 0.18 0.8634 1
Echinococcus granulosus glutamate receptor 4 0.0909 0.1435 0.1435
Echinococcus multilocularis glutamate receptor 2 0.1639 0.7336 0.7336

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -0.845 Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells ChEMBL. 18538451
IC50 (binding) = 7 nM Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand ChEMBL. 15177445
IC50 (binding) = 7 nM Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells ChEMBL. 18538451
IC50 (functional) = 300 nM Anti viral activity was determined in anti HIV-1 infectivity assay in HeLa Magi cells ChEMBL. 15177445

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15177445

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

2 literature references were collected for this gene.

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