Detailed information for compound 1780951

Basic information

Technical information
  • TDR Targets ID: 1780951
  • Name: ethyl 5-cyano-2-methyl-6-[3-(phenylsulfonylca rbamoylamino)azetidin-1-yl]pyridine-3-carboxy late
  • MW: 443.476 | Formula: C20H21N5O5S
  • H donors: 2 H acceptors: 6 LogP: 2.31 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(C#N)c(nc1C)N1CC(C1)NC(=O)NS(=O)(=O)c1ccccc1
  • InChi: 1S/C20H21N5O5S/c1-3-30-19(26)17-9-14(10-21)18(22-13(17)2)25-11-15(12-25)23-20(27)24-31(28,29)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3,(H2,23,24,27)
  • InChiKey: LROWHZKBLPBFIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-cyano-2-methyl-6-[3-[[oxo-(phenylsulfonylamino)methyl]amino]-1-azetidinyl]-3-pyridinecarboxylic acid ethyl ester
  • 5-cyano-2-methyl-6-[3-(phenylsulfonylcarbamoylamino)azetidin-1-yl]nicotinic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 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
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0012 0.0192 0.0192
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0008 0.0032 0.0027
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0009 0.0055 0.03
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0032 0.0027
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.0576 0.541
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.1675 0.9864
Loa Loa (eye worm) TK protein kinase 0.0041 0.1488 0.1484
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0021 0.0574 0.0569
Onchocerca volvulus 0.0008 0.0005 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0021 0.0574 0.4987
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0021 0.0574 0.336
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0032 0.0027
Schistosoma mansoni nck2/grb4 0.0008 0.0032 0.0032
Schistosoma mansoni tyrosine kinase 0.0008 0.0005 0.0005
Loa Loa (eye worm) TK protein kinase 0.0037 0.1297 0.1293
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0021 0.0574 0.0574
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0173 0.1365
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0021 0.0574 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0008 0.0032 0.0032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Echinococcus granulosus NCK adaptor protein 0.0008 0.0032 0.016
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0021 0.0574 0.3407
Onchocerca volvulus 0.0008 0.0005 0.5
Echinococcus granulosus tyrosine protein kinase HCK 0.0037 0.1297 0.763
Entamoeba histolytica protein kinase rad3, putative 0.0012 0.0173 0.1299
Echinococcus granulosus tyrosine protein kinase Lyn 0.0046 0.1698 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1675 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0021 0.0574 0.4987
Toxoplasma gondii FATC domain-containing protein 0.0028 0.0917 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0021 0.0574 0.4987
Onchocerca volvulus 0.0008 0.0005 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0021 0.0574 0.0569
Echinococcus multilocularis NCK adaptor protein 0.0008 0.0032 0.0162
Echinococcus multilocularis serine protein kinase ATM 0.0028 0.0917 0.5464
Loa Loa (eye worm) phosphatidylinositol 3 0.0021 0.0574 0.0569
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0021 0.0574 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0013 0.0232 0.2052
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0012 0.0173 0.0991
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.1675 1
Onchocerca volvulus 0.0008 0.0005 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0028 0.0917 0.0917
Echinococcus granulosus tyrosine kinase 0.0041 0.1488 0.8761
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.1488 0.8761
Entamoeba histolytica protein kinase, putative 0.0037 0.1297 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0021 0.0574 0.4404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0173 0.1365
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0012 0.0192 0.1118
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.1675 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Loa Loa (eye worm) hypothetical protein 0.0024 0.074 0.0736
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.1675 1
Echinococcus multilocularis c src tyrosine kinase 0.0012 0.0192 0.1118
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0021 0.0574 0.4404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trypanosoma cruzi target of rapamycin kinase 3 0.0021 0.0574 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.074 0.7623
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Echinococcus granulosus c src tyrosine kinase 0.0012 0.0192 0.1103
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.1675 0.9864
Schistosoma mansoni serine/threonine protein kinase 0.0232 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0012 0.0192 0.1118
Schistosoma mansoni tyrosine kinase 0.0045 0.1675 0.1675
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0032 0.0032
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0021 0.0574 0.5386
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0232 0.2052
Giardia lamblia GTOR 0.0021 0.0574 0.5
Onchocerca volvulus 0.0008 0.0005 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1675 0.9864
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0032 0.0032
Brugia malayi FAT domain containing protein 0.0009 0.0055 0.005
Chlamydia trachomatis serine/threonine protein kinase 0.0232 1 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.1675 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0173 0.1365
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.1329 0.7926
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1675 0.9864
Loa Loa (eye worm) SRC-1 0.0045 0.1675 0.1671
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0009 0.0055 0.0296
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.1675 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.1675 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.1488 0.8761
Schistosoma mansoni fkbp-rapamycin associated protein 0.0012 0.0173 0.0173
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.1488 0.8882
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1675 0.9864
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.1488 0.8882
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0173 0.1365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Echinococcus granulosus serine protein kinase ATM 0.0028 0.0917 0.539
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0008 0.0032 0.0027
Leishmania major phosphatidylinositol kinase related protein, putative 0.0021 0.0576 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.1675 0.9864
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0028 0.0917 1
Schistosoma mansoni tyrosine kinase 0.0012 0.0192 0.0192
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Loa Loa (eye worm) NEK/NEK6 protein kinase 0.0232 1 1
Echinococcus multilocularis tyrosine protein kinase HCK 0.0037 0.1297 0.7735
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1675 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0028 0.0917 0.0913
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0021 0.0574 0.4987
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0021 0.0574 0.336
Schistosoma mansoni adapter molecule crk 0.0008 0.0032 0.0032
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0012 0.0173 0.1005
Loa Loa (eye worm) phosphatidylinositol 3 0.0021 0.0574 0.0569
Schistosoma mansoni tyrosine kinase 0.0045 0.1675 0.1675
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0012 0.0173 0.1299
Schistosoma mansoni hypothetical protein 0.0009 0.0055 0.0055
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0173 0.1365
Loa Loa (eye worm) hypothetical protein 0.0008 0.0032 0.0027
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1488 0.8882
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 0.1329 0.7818
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.1675 0.9864
Brugia malayi protein-tyrosine kinase 0.0041 0.1488 0.1484
Onchocerca volvulus 0.0008 0.0005 0.5
Entamoeba histolytica hypothetical protein 0.0028 0.0917 0.7064
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0021 0.0574 0.0574
Brugia malayi Sex muscle abnormal protein 5 0.0008 0.0032 0.0027
Loa Loa (eye worm) hypothetical protein 0.0013 0.0232 0.0227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Brugia malayi Tyrosine-protein kinase abl-1 0.0012 0.0192 0.0187
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0173 0.1365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0028 0.0917 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0021 0.0574 0.4987
Loa Loa (eye worm) hypothetical protein 0.0012 0.0173 0.0168
Schistosoma mansoni tyrosine kinase 0.0008 0.0005 0.0005
Schistosoma mansoni tyrosine kinase 0.0012 0.0192 0.0192
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1675 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0008 0.0032 0.0162
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0173 0.1365
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0021 0.0574 0.4987
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0021 0.0574 0.3407
Brugia malayi SRC-1 0.0045 0.1675 0.1671
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0021 0.0574 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0012 0.0192 0.1103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0012 0.0173 0.0168
Loa Loa (eye worm) hypothetical protein 0.0009 0.0055 0.005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0574 0.6016
Echinococcus granulosus growth factor receptor bound protein 2 0.0008 0.0032 0.016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0917 1

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) < 1.5 % Fraction unbound in human plasma ChEMBL. 23747805
IC50 (binding) = 0.062 uM Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23747805
IC50 (binding) = 0.19 uM Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation ChEMBL. 23747805
IC50 (functional) = 0.19 uM Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis ChEMBL. 23747805

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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