Detailed information for compound 1665049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.688 | Formula: C29H29N3O4S2
  • H donors: 1 H acceptors: 2 LogP: 5.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(CCOc1ccc(cc1)N1C(=S)S/C(=C\c2ccc(cc2)Oc2cccc(c2)C(=O)N)/C1=O)CC
  • InChi: 1S/C29H29N3O4S2/c1-3-31(4-2)16-17-35-23-14-10-22(11-15-23)32-28(34)26(38-29(32)37)18-20-8-12-24(13-9-20)36-25-7-5-6-21(19-25)27(30)33/h5-15,18-19H,3-4,16-17H2,1-2H3,(H2,30,33)/b26-18-
  • InChiKey: NLCKRIHHGRSPJW-ITYLOYPMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus inhibitor of kappaB 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 Calcitonin receptor-like protein seb-1 0.005 0.2284 0.724
Loa Loa (eye worm) hypothetical protein 0.0027 0.0808 0.2561
Echinococcus multilocularis musashi 0.0027 0.0808 0.0728
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0086 0.0271
Schistosoma mansoni lamin 0.0027 0.0808 0.0728
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0808 0.2561
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0281 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0281 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2284 0.724
Schistosoma mansoni lamin 0.0027 0.0808 0.0728
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0281 0.5
Schistosoma mansoni hypothetical protein 0.0172 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0808 0.2561
Loa Loa (eye worm) hypothetical protein 0.0016 0.0086 0.0271
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0281 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0281 0.0197
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0281 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3155 0.3096
Loa Loa (eye worm) RNA binding protein 0.0064 0.3155 1
Echinococcus multilocularis lamin 0.0027 0.0808 0.0728
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0281 0.5
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3155 1
Echinococcus multilocularis lamin dm0 0.0027 0.0808 0.0728
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0086 0.0271
Schistosoma mansoni ap endonuclease 0.0019 0.0281 0.0197
Echinococcus granulosus lamin dm0 0.0027 0.0808 0.0728
Onchocerca volvulus 0.0027 0.0808 0.5
Schistosoma mansoni intermediate filament proteins 0.0027 0.0808 0.0728
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0281 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3155 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3155 0.3096
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2284 0.724
Onchocerca volvulus 0.0027 0.0808 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0776 0.246
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0281 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0.0281 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0281 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0086 0.0271
Brugia malayi TAR-binding protein 0.0064 0.3155 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3155 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1267 0.4015
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0281 0.0892
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3155 0.3096
Schistosoma mansoni hypothetical protein 0.0172 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0281 0.0197
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0808 0.2561
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0281 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3155 0.3096
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1267 0.4015
Echinococcus granulosus tar DNA binding protein 0.0064 0.3155 0.3096
Echinococcus granulosus intermediate filament protein 0.0027 0.0808 0.0728
Schistosoma mansoni hypothetical protein 0.0035 0.1267 0.1191
Schistosoma mansoni ap endonuclease 0.0019 0.0281 0.0197
Echinococcus granulosus lamin 0.0027 0.0808 0.0728
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3155 0.3096
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0281 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0281 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0281 0.0892
Echinococcus multilocularis geminin 0.0172 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0281 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3155 0.3096
Brugia malayi RNA binding protein 0.0064 0.3155 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0281 0.5
Brugia malayi intermediate filament protein 0.0027 0.0808 0.2561
Loa Loa (eye worm) hypothetical protein 0.005 0.2284 0.724

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 uM Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA ChEMBL. 22858099
Inhibition (binding) = 17.1 % Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate at 10 uM incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay ChEMBL. 22858099
Inhibition (binding) = 57 % Inhibition of IKKbeta in human HeLa cells assessed as inhibition of TPA-induced NFkappaB activation at 10 uM incubated for 1 hr prior to TPA-challenge measured after 8 hrs by luciferase reporter gene assay ChEMBL. 22858099

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.