Detailed information for compound 957854

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.557 | Formula: C29H31NO10
  • H donors: 0 H acceptors: 6 LogP: 4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1ccoc1c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C29H31NO10/c1-15(31)39-21-13-19(26(33)37-4)28(2)11-9-18-27(34)40-22(14-29(18,3)25(28)23(21)32)17-10-12-38-24(17)16-7-5-6-8-20(16)30(35)36/h5-8,10,12,18-19,21-22,25H,9,11,13-14H2,1-4H3/t18-,19-,21-,22-,25-,28-,29-/m0/s1
  • InChiKey: OTXSIFYOODRXPE-LYQANMFSSA-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, kappa 1 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
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0302 0.1353
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.1217 0.1111
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0193 0.0877
Echinococcus multilocularis cpg binding protein 0.003 0.0206 0.0623
Loa Loa (eye worm) hypothetical protein 0.0019 0.0119 0.0526
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0119 0.045
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0119 0.0349
Schistosoma mansoni cpg binding protein 0.0028 0.0193 0.0583
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0119 0.0105
Wolbachia endosymbiont of Brugia malayi 6,7-dimethyl-8-ribityllumazine synthase 0.1248 1 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0302 0.7049
Mycobacterium ulcerans glutaminase 0.0267 0.2114 0.2103
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0036 0.0134
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0119 0.045
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0274 1
Schistosoma mansoni cpg binding protein 0.003 0.0206 0.0623
Echinococcus multilocularis dnaJ subfamily B 0.04 0.318 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0119 0.0526
Brugia malayi glutaminase DH11.1 0.0267 0.2114 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0374 0.1546
Echinococcus granulosus cpg binding protein 0.003 0.0206 0.0623
Brugia malayi polk-prov protein 0.0006 0.0014 0.003
Schistosoma mansoni DNA polymerase eta 0.0019 0.0119 0.0349
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0119 0.0526
Loa Loa (eye worm) acetyltransferase 0.0142 0.1106 0.5211
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0119 0.0105
Trypanosoma brucei unspecified product 0.0013 0.0072 0.0247
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0119 0.045
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0072 0.0247
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0422 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.1074 0.336
Leishmania major DNA polymerase kappa, putative 0.0019 0.0119 0.045
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0295 0.2339 1
Echinococcus multilocularis dna polymerase eta 0.0019 0.0119 0.0349
Onchocerca volvulus 0.0028 0.0193 0.5
Trichomonas vaginalis glutaminase, putative 0.0267 0.2114 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0072 0.0247
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.109 0.4626
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Trypanosoma brucei unspecified product 0.0013 0.0072 0.0247
Schistosoma mansoni DNA polymerase IV / kappa 0.0006 0.0014 0.002
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0023 0.0048
Loa Loa (eye worm) hypothetical protein 0.0006 0.0014 0.003
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0037 0.0138
Brugia malayi CXXC zinc finger family protein 0.0028 0.0193 0.0877
Leishmania major mitochondrial DNA polymerase beta 0.0295 0.2339 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0446 0.138
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0023 0.0048
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0072 0.0247
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0302 1
Brugia malayi acetyltransferase, GNAT family protein 0.0142 0.1106 0.5211
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0119 0.045
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0119 0.045
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0301 0.1232
Giardia lamblia DINP protein human, muc B family 0.0019 0.0119 0.4023
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0301 0.1232
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0142 0.1106 0.3461
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0301 0.1232
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0302 0.1353
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0274 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0037 0.0092
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0119 0.045
Echinococcus granulosus dnaJ subfamily B 0.04 0.318 1
Loa Loa (eye worm) glutaminase 0.0267 0.2114 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0302 0.7049
Schistosoma mansoni hypothetical protein 0.04 0.318 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.1106 0.3461
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0023 0.0048
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Loa Loa (eye worm) glutaminase 2 0.0267 0.2114 1
Echinococcus granulosus dna polymerase kappa 0.0019 0.0119 0.0349
Toxoplasma gondii hypothetical protein 0.0048 0.035 0.822
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.2339 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0119 0.045
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0119 0.0349
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0301 0.1232
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0274 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0119 0.0479
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0119 0.045
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Mycobacterium ulcerans 6,7-dimethyl-8-ribityllumazine synthase 0.1248 1 1
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0119 0.0349
Leishmania major DNA polymerase eta, putative 0.0019 0.0119 0.045
Trypanosoma brucei unspecified product 0.0019 0.0119 0.045
Echinococcus granulosus dna polymerase eta 0.0019 0.0119 0.0349
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0302 0.0927
Plasmodium vivax DNA repair protein REV1, putative 0.0006 0.0014 0.0471
Mycobacterium ulcerans hypothetical protein 0.0155 0.1217 0.1204
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0119 0.045
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0037 0.0092
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.109 0.4626
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0119 0.0479
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0023 0.0048
Schistosoma mansoni cpg binding protein 0.003 0.0206 0.0623
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0119 0.0349
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0119 0.0349
Schistosoma mansoni glutaminase 0.0267 0.2114 0.6641
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0119 0.045
Mycobacterium leprae Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (Lumazine synthase). 0.1248 1 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.109 0.4626
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0023 0.0048
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0119 0.0526
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.2339 1
Mycobacterium tuberculosis Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (lumazine synthase) 0.1248 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0119 0.045

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 360 nM Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay ChEMBL. 25426797
Emax (functional) = 100 % Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay ChEMBL. 25426797

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.

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