Detailed information for compound 79227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.634 | Formula: C24H29N3O5S2
  • H donors: 2 H acceptors: 4 LogP: 4.44 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)Sc1c(CCCC(=O)N)onc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C24H29N3O5S2/c1-24(2,3)16-11-13-19(14-12-16)34(29,30)27-23-22(20(32-26-23)9-6-10-21(25)28)33-18-8-5-7-17(15-18)31-4/h5,7-8,11-15H,6,9-10H2,1-4H3,(H2,25,28)(H,26,27)
  • InChiKey: XZWFPDACVQIRFT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Endothelin receptor ET-B Starlite/ChEMBL References
Rattus norvegicus Endothelin receptor ET-A 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Endothelin receptor ET-B   443 aa 392 aa 23.5 %
Onchocerca volvulus Endothelin receptor ET-B   443 aa 371 aa 20.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax DNA repair protein REV1, putative 0.0006 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.1036 0.1036
Schistosoma mansoni nuclear hormone receptor 0.001 0.1036 0.1036
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.1036 0.1036
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.1036 0.1036
Loa Loa (eye worm) hypothetical protein 0.001 0.1036 0.1036
Leishmania major DNA polymerase eta, putative 0.0031 0.6408 0.6568
Leishmania major DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3348 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3348 0.3348
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.6408 1
Trypanosoma brucei unspecified product 0.0013 0.1841 0.1887
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.3348 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1841 0.1887
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.3348 0.258
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Schistosoma mansoni DNA polymerase eta 0.0044 0.9756 0.9756
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.1036 0.1036
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1841 0.1887
Echinococcus granulosus dna polymerase kappa 0.0019 0.3348 0.258
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.1036 0.1036
Brugia malayi Steroid receptor seven-up type 2 0.001 0.1036 0.1036
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.1036 0.1036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.1036 0.1036
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.9756 1
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.9756 0.9756
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.1036 0.1036
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.1036 0.1036
Schistosoma mansoni thyroid hormone receptor 0.001 0.1036 0.1036
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.3348 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.1036 0.1036
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Loa Loa (eye worm) hypothetical protein 0.001 0.1036 0.1036
Loa Loa (eye worm) hypothetical protein 0.0044 0.9756 0.9756
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.3348 0.5
Echinococcus multilocularis dna polymerase kappa 0.0019 0.3348 0.258
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.3348 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Giardia lamblia DINP protein human, muc B family 0.0019 0.3348 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.6408 0.6568
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.1036 0.1036
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3348 0.3432
Brugia malayi nuclear hormone receptor 0.001 0.1036 0.1036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.1036 0.1036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.1036 0.1036
Loa Loa (eye worm) hypothetical protein 0.001 0.1036 0.1036
Echinococcus multilocularis dna polymerase eta 0.0044 0.9756 0.9728
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.1036 0.1036
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.1036 0.1036
Schistosoma mansoni coup transcription factor 0.001 0.1036 0.1036
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.1036 0.1036
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.3348 0.3348
Echinococcus granulosus dna polymerase eta 0.0044 0.9756 0.9728
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.1036 0.1036
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.3348 0.3348
Brugia malayi ecdysteroid receptor 0.001 0.1036 0.1036
Brugia malayi nuclear receptor NHR-88 0.001 0.1036 0.1036
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.3348 0.258
Loa Loa (eye worm) hypothetical protein 0.001 0.1036 0.1036
Onchocerca volvulus Bile acid receptor homolog 0.001 0.1036 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.1036 0.1036
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3348 0.3432
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3348 0.3432
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.1036 0.1036
Schistosoma mansoni thyroid hormone receptor 0.001 0.1036 0.1036
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.1036 0.1036
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3348 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.1036 0.1036
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.1036 0.1036
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.1036 0.1036
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Brugia malayi steroid hormone receptor 0.001 0.1036 0.1036
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.1036 0.1036
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.1036 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.3348 0.3432
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.9756 1
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.1036 0.1036
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.1036 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.1036 0.1036
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Loa Loa (eye worm) steroid hormone receptor 0.001 0.1036 0.1036
Loa Loa (eye worm) hypothetical protein 0.001 0.1036 0.1036
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.3348 0.3348
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Plasmodium falciparum DNA repair protein REV1, putative 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.1036 0.1036
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.3348 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Trypanosoma brucei unspecified product 0.0013 0.1841 0.1887
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.1036 0.1036
Onchocerca volvulus 0.001 0.1036 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.1036 0.1036
Trypanosoma brucei unspecified product 0.0019 0.3348 0.3432
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.1036 0.1036
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.1036 0.1036
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.1036 0.1036
Loa Loa (eye worm) hypothetical protein 0.001 0.1036 0.1036
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3348 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1841 0.1887
Leishmania major DNA polymerase eta, putative 0.0044 0.9756 1
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.1036 0.1036

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor ChEMBL. 10969989
IC50 (binding) = 0.24 uM Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor ChEMBL. 10969989
IC50 (binding) = 6.3 uM Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor ChEMBL. 10969989
IC50 (binding) = 6.3 uM Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor ChEMBL. 10969989
Ratio (binding) = 26 Ratio of IC50 of rat ETA receptor to that of porcine ETB receptor ChEMBL. 10969989

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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