Detailed information for compound 1692285

Basic information

Technical information
  • TDR Targets ID: 1692285
  • Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methyl propyl)-N-[4-[(S)-(3-propylimidazol-4-yl)meth ylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazoci ne-5-carboxamide; methanesulfonic acid
  • MW: 793.047 | Formula: C42H56N4O7S2
  • H donors: 3 H acceptors: 6 LogP: 7.41 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CS(=O)(=O)O.CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)[S@+](Cc1cncn1CCC)[O-]
  • InChi: 1S/C41H52N4O4S.CH4O3S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1
  • InChiKey: IXPBPUPDRDCRSY-YLZLUMLXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide; methanesulfonic acid
  • (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propyl-4-imidazolyl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide; methanesulfonic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 2 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 1 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 3 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 4 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 7 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 chemokine (C-C motif) receptor 4 360 aa 316 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus carboxylesterase 5A 0.1117 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.1117 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.1117 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1117 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1117 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.1117 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.1117 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.1117 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.1117 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.1117 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1117 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1117 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.1 nM Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5 ChEMBL. 16539392
IC50 (functional) = 0.2 nM Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells ChEMBL. 16539392
IC50 (binding) = 3.1 nM Displacement of [125I]RANTES from CCR5 expressed in CHO cells ChEMBL. 16539392
IC50 (binding) = 5.9 nM Displacement of [125I]MCP-1 from CCR2b expressed in CHO cells ChEMBL. 16539392
IC50 (binding) = 1100 nM Displacement of [125I]TARC from CCR4 expressed in CHO cells ChEMBL. 16539392
IC50 (binding) = 2400 nM Displacement of [125I]eotaxin from CCR3 expressed in CHO cells ChEMBL. 16539392
IC50 (binding) > 10000 nM Displacement of [125I]RANTES from CCR1 expressed in CHO cells ChEMBL. 16539392
IC50 (binding) > 10000 nM Displacement of [125I]MIP-3beta from CCR7 expressed in CHO cells ChEMBL. 16539392
IC90 (functional) = 0.81 nM Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells ChEMBL. 16539392

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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