Detailed information for compound 309623

Basic information

Technical information
  • TDR Targets ID: 309623
  • Name: (2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-pheny lmethoxyphenyl)methyl]pyrazol-3-yl]piperidin- 1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-y l]-3-methylpentanoic acid
  • MW: 666.867 | Formula: C41H51FN4O3
  • H donors: 1 H acceptors: 3 LogP: 5.52 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@@H](N1C[C@@H]([C@H](C1)c1cccc(c1)F)CN1CCC(CC1)c1cc(nn1CC)Cc1ccc(cc1)OCc1ccccc1)C(=O)O)C
  • InChi: 1S/C41H51FN4O3/c1-4-29(3)40(41(47)48)45-26-34(38(27-45)33-12-9-13-35(42)23-33)25-44-20-18-32(19-21-44)39-24-36(43-46(39)5-2)22-30-14-16-37(17-15-30)49-28-31-10-7-6-8-11-31/h6-17,23-24,29,32,34,38,40H,4-5,18-22,25-28H2,1-3H3,(H,47,48)/t29-,34-,38+,40+/m0/s1
  • InChiKey: HLZAJLBSYWFNOU-DDEBSJFKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-benzyloxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
  • (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-benzyloxyphenyl)methyl]-2-ethyl-3-pyrazolyl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)-1-pyrrolidinyl]-3-methylpentanoic acid
  • (2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
  • (2R,3S)-2-[(3S,4S)-3-[[4-[5-(4-benzoxybenzyl)-2-ethyl-pyrazol-3-yl]piperidino]methyl]-4-(3-fluorophenyl)pyrrolidino]-3-methyl-valeric acid
  • (2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(phenylmethoxy)phenyl]methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
  • (2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(phenylmethoxy)phenyl]methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
  • (2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(phenylmethoxy)phenyl]methyl]-3-pyrazolyl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)-1-pyrrolidinyl]-3-methylpentanoic acid
  • (2R,3S)-2-[(3S,4S)-3-[[4-[5-[4-(benzyloxy)benzyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-valeric acid
  • (2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(phenylmethoxy)phenyl]methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
  • (2R,3S)-2-[(3S,4S)-3-[(4-{3-[4-(Benzyloxy)benzyl]-1-ethyl-1H-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
  • AIDS-193188
  • AIDS193188

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
Schistosoma mansoni integrin alpha 0.1435 0.5047 1
Loa Loa (eye worm) hypothetical protein 0.1085 0.2818 0.2068
Brugia malayi Integrin alpha pat-2 precursor 0.1435 0.5047 1
Loa Loa (eye worm) hypothetical protein 0.1126 0.3081 0.2358
Echinococcus granulosus integrin alpha 3 0.11 0.2911 1
Echinococcus multilocularis integrin alpha 3 0.11 0.2911 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.7 nM Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell ChEMBL. 15012999
IC50 (binding) = 0.7 nM Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell ChEMBL. 15012999
IC90 (functional) = 3.7 nM Antiviral activities in a cell culture HIV-1 infectivity inhibition assay using HeLa cells ChEMBL. 15012999
IC90 (functional) = 3.7 nM Antiviral activities in a cell culture HIV-1 infectivity inhibition assay using HeLa cells ChEMBL. 15012999
IC90 (functional) = 300 nM Antiviral activities in a cell culture HIV-1 infectivity inhibition assay using HeLa cells plus 50% normal human serum ChEMBL. 15012999
IC90 (functional) = 300 nM Antiviral activities in a cell culture HIV-1 infectivity inhibition assay using HeLa cells plus 50% normal human serum ChEMBL. 15012999

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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