Detailed information for compound 303931

Basic information

Technical information
  • TDR Targets ID: 303931
  • Name: 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-ylpyri din-2-yl)sulfonylamino]-2-pyridin-4-ylpyrimid in-4-yl]oxybut-2-ynyl N-butylcarbamate
  • MW: 660.74 | Formula: C33H36N6O7S
  • H donors: 2 H acceptors: 7 LogP: 4.88 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCNC(=O)OCC#CCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C(C)C)c1ccncc1
  • InChi: 1S/C33H36N6O7S/c1-5-6-17-35-33(40)45-21-10-9-20-44-32-29(46-27-12-8-7-11-26(27)43-4)31(37-30(38-32)24-15-18-34-19-16-24)39-47(41,42)28-14-13-25(22-36-28)23(2)3/h7-8,11-16,18-19,22-23H,5-6,17,20-21H2,1-4H3,(H,35,40)(H,37,38,39)
  • InChiKey: UUIMPPMXRVSIPX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[6-[(5-isopropyl-2-pyridyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-pyridyl)pyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate
  • N-butylcarbamic acid 4-[[6-[(5-isopropyl-2-pyridyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-pyridyl)-4-pyrimidinyl]oxy]but-2-ynyl ester
  • 4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-ylpyridin-2-yl)sulfonylamino]-2-pyridin-4-yl-pyrimidin-4-yl]oxybut-2-ynyl N-butylcarbamate
  • N-butylcarbamic acid 4-[6-[(5-isopropyl-2-pyridyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-pyridyl)pyrimidin-4-yl]oxybut-2-ynyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endothelin receptor type 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.1088 0.1301
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0596 0.8367 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0596 0.8367 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0596 0.8367 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.0424 0.0424
Echinococcus granulosus geminin 0.0168 0.0424 0.0424
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0596 0.8367 1
Mycobacterium ulcerans hypothetical protein 0.0145 0 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.0424 0.0424
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0596 0.8367 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0596 0.8367 0.5
Plasmodium vivax RNA helicase-1, putative 0.0596 0.8367 0.5
Loa Loa (eye worm) hypothetical protein 0.0596 0.8367 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0596 0.8367 0.8367
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0596 0.8367 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0596 0.8367 0.8367
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0596 0.8367 0.8367
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0596 0.8367 0.5
Brugia malayi Pre-SET motif family protein 0.0204 0.1088 0.1301
Echinococcus multilocularis microtubule associated protein 2 0.0684 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0596 0.8367 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0596 0.8367 0.8367
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0596 0.8367 0.8367
Schistosoma mansoni microtubule-associated protein tau 0.0684 1 1
Echinococcus multilocularis geminin 0.0168 0.0424 0.0424
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0596 0.8367 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0596 0.8367 0.5
Onchocerca volvulus 0.0232 0.1611 0.1925
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0596 0.8367 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0596 0.8367 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0596 0.8367 0.8367
Brugia malayi eukaryotic initiation factor 4A 0.0596 0.8367 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0596 0.8367 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0596 0.8367 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 nM In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETB receptor ChEMBL. 12617929
IC50 (binding) = 18 nM In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETB receptor ChEMBL. 12617929
IC50 (binding) = 157 nM In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptor ChEMBL. 12617929
IC50 (binding) = 157 nM In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptor ChEMBL. 12617929
Kd (functional) = 6.37 Potency of the compound on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings ChEMBL. 12617929
pA2 (functional) = 6.37 Potency of the compound on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings ChEMBL. 12617929

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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