Detailed information for compound 1718213

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 605.122 | Formula: C37H33ClN2O4
  • H donors: 1 H acceptors: 3 LogP: 6.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(O[C@]12Cc3cc(cnc3[C@H]3[C@]42CCN([C@@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)c1ccc(cc1)Cl)Cc1ccccc1
  • InChi: 1S/C37H33ClN2O4/c38-28-11-8-24(9-12-28)27-17-26-19-37(44-31(42)16-22-4-2-1-3-5-22)30-18-25-10-13-29(41)34-32(25)36(37,35(43-34)33(26)39-20-27)14-15-40(30)21-23-6-7-23/h1-5,8-13,17,20,23,30,35,41H,6-7,14-16,18-19,21H2/t30-,35+,36+,37-/m1/s1
  • InChiKey: RDEXMUKWTMRQJX-WGKBJPKESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
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
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0477 0.2601 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.007 0.007
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0477 0.2601 0.5
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0477 0.2601 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0477 0.2601 0.5
Leishmania major phosphopantetheinyl transferase-like protein 0.0477 0.2601 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0477 0.2601 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0841 0.4808 0.4771
Echinococcus multilocularis L aminoadipate semialdehyde 0.1696 1 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0477 0.2601 0.5
Onchocerca volvulus 0.1696 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0.3551 0.3506
Loa Loa (eye worm) hypothetical protein 0.1696 1 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.006 0.007 0.007
Loa Loa (eye worm) bone morphogenetic protein 1b 0.006 0.007 0.007
Echinococcus granulosus L aminoadipate semialdehyde 0.1696 1 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.006 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.006 0.007 0.007
Mycobacterium leprae conserved hypothetical protein 0.0477 0.2601 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0.3551 0.3506
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0477 0.2601 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.006 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.006 0.007 0.007
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0477 0.2601 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.1696 1 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0477 0.2601 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.007 0.007
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0477 0.2601 0.5
Brugia malayi Fibulin-1 precursor 0.006 0.007 0.007
Entamoeba histolytica hypothetical protein 0.0477 0.2601 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.006 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.006 0.007 0.007
Trypanosoma brucei hypothetical protein, conserved 0.0477 0.2601 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 26 nM Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis ChEMBL. 23016952
Emax (functional) = 34 % Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis relative to U69,593 ChEMBL. 23016952
Ke (functional) = 0.37 nM Antagonist activity at delta opioid receptor expressed in rat/mouse NG108-15 cells assessed as [35S]GTPgammaS binding by scintillation counting analysis ChEMBL. 23016952
Ke (functional) = 0.48 nM Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis ChEMBL. 23016952
Ke (functional) = 7 nM Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis ChEMBL. 23016952
Ki (binding) = 1.04 nM Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis ChEMBL. 23016952
Ki (binding) = 1.33 nM Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by scintillation counting analysis ChEMBL. 23016952
Ki (binding) = 3.1 nM Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis ChEMBL. 23016952

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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