Detailed information for compound 922132

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 688.932 | Formula: C43H60O7
  • H donors: 1 H acceptors: 4 LogP: 10.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)C(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1OC(=O)C=C(C)C)C(=O)O)C)C
  • InChi: 1S/C43H60O7/c1-26(2)22-35(44)49-34-25-38(3,4)24-30-29-14-15-32-40(7)18-17-33(50-36(45)27-12-11-13-28(23-27)48-10)39(5,6)31(40)16-19-42(32,9)41(29,8)20-21-43(30,34)37(46)47/h11-14,22-23,30-34H,15-21,24-25H2,1-10H3,(H,46,47)/t30-,31-,32+,33-,34+,40-,41+,42+,43-/m0/s1
  • InChiKey: CJFLBULDBHDVQT-HNTWMIBOSA-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 nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL References
Homo sapiens v-rel avian reticuloendotheliosis viral oncogene homolog A References
Homo sapiens inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta 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
Brugia malayi Uncoordinated protein 44 0.0017 0.000000040358 0.0000069531
Schistosoma mansoni ankyrin 23/unc44 0.0017 0.000000040358 0.0001
Brugia malayi Protein kinase domain containing protein 0.0019 0.0058 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0017 0.000000040358 0.000000040358
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0006 1
Echinococcus multilocularis Ankyrin 0.0018 0.0006 0.0006
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0139 0.4884 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0139 0.4884 1
Plasmodium vivax serine/threonine protein kinase, putative 0.0139 0.4884 0.5
Leishmania major protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative 0.0139 0.4884 0.5
Trichomonas vaginalis STE family protein kinase 0.0139 0.4884 0.5
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0267 1 1
Echinococcus granulosus Ankyrin 0.0018 0.0006 0.0006
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0017 0.000000040358 0.000000040358
Loa Loa (eye worm) hypothetical protein 0.0018 0.0006 1
Onchocerca volvulus Netrin receptor homolog 0.0017 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0139 0.4884 0.5
Brugia malayi Death domain containing protein 0.0017 0.000000040358 0.0000069531
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0139 0.4884 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.74 uM Inhibition of TNFalpha-induced NF-kappaB activation in human A549 cells after 7 hrs by luciferase reporter gene assay ChEMBL. 25027934
IC50 (functional) = 0.98 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 25027934
IC50 (binding) = 1.36 uM Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay ChEMBL. 25027934
Inhibition (binding) Inhibition of TNFalpha-induced IKKbeta-mediated IkappaB degradation in human A549 cells compound treated for 8 hrs at 0.5 to 1 uM followed by TNFalpha stimulation measured after 30 mins by Western blot analysis relative to control ChEMBL. 25027934
Stabilty (ADMET) = 53.24 % Metabolic stability in 80% human plasma assessed as compound remaining at 5 mg/ml at 30 mins by HPLC analysis ChEMBL. 25027934

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25027934

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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