Detailed information for compound 1780952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.921 | Formula: C20H20ClN5O5S
  • H donors: 2 H acceptors: 6 LogP: 2.94 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(C#N)c(nc1C)N1CC(C1)NC(=O)NS(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C20H20ClN5O5S/c1-3-31-19(27)17-8-13(9-22)18(23-12(17)2)26-10-15(11-26)24-20(28)25-32(29,30)16-6-4-14(21)5-7-16/h4-8,15H,3,10-11H2,1-2H3,(H2,24,25,28)
  • InChiKey: SFEMQHGKMZJZDT-UHFFFAOYSA-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 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
Loa Loa (eye worm) NEK/NEK6 protein kinase 0.0205 1 1
Loa Loa (eye worm) TK protein kinase 0.0033 0.1337 0.1333
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0041 0.1727 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Leishmania major phosphatidylinositol kinase related protein, putative 0.0019 0.0597 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0949 1
Schistosoma mansoni tyrosine kinase 0.0011 0.0198 0.0198
Echinococcus granulosus tyrosine protein kinase Src64B 0.0041 0.1727 0.9868
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0011 0.0198 0.0198
Echinococcus granulosus NCK adaptor protein 0.0008 0.0036 0.0179
Schistosoma mansoni tyrosine kinase 0.0041 0.1727 0.1727
Loa Loa (eye worm) phosphatidylinositol 3 0.0019 0.0595 0.059
Echinococcus granulosus c src tyrosine kinase 0.0011 0.0198 0.1103
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0036 0.0031
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0026 0.0949 0.0945
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0019 0.0595 0.338
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0019 0.0595 0.4987
Onchocerca volvulus 0.0007 0.0005 0.5
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0011 0.0181 0.1023
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1727 0.9868
Echinococcus granulosus tyrosine protein kinase Src42A 0.0034 0.1374 0.784
Loa Loa (eye worm) SRC-1 0.0041 0.1727 0.1723
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Echinococcus granulosus growth factor receptor bound protein 2 0.0008 0.0036 0.0179
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0008 0.006 0.0318
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1727 0.9868
Brugia malayi FAT domain containing protein 0.0008 0.006 0.0055
Schistosoma mansoni tyrosine kinase 0.0007 0.0005 0.0005
Chlamydia trachomatis serine/threonine protein kinase 0.0205 1 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0041 0.1727 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0011 0.0181 0.1323
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1727 0.9868
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Brugia malayi protein-tyrosine kinase 0.0037 0.1535 0.1531
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0181 0.1365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Echinococcus granulosus serine protein kinase ATM 0.0026 0.0949 0.5411
Schistosoma mansoni adapter molecule crk 0.0008 0.0036 0.0036
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0041 0.1727 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0041 0.1727 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.1535 0.8882
Schistosoma mansoni fkbp-rapamycin associated protein 0.0011 0.0181 0.0181
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0037 0.1535 0.8764
Brugia malayi SRC-1 0.0041 0.1727 0.1723
Loa Loa (eye worm) hypothetical protein 0.0008 0.0036 0.0031
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1727 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0011 0.0198 0.1103
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0019 0.0595 0.4987
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0019 0.0595 0.3425
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Schistosoma mansoni tyrosine kinase 0.0007 0.0005 0.0005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0949 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0019 0.0595 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Entamoeba histolytica protein kinase rad3, putative 0.0011 0.0181 0.1323
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0011 0.0181 0.0176
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0008 0.006 0.0314
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0019 0.0595 0.0595
Onchocerca volvulus 0.0007 0.0005 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0242 0.0238
Echinococcus granulosus tyrosine protein kinase Blk 0.0037 0.1535 0.8764
Echinococcus granulosus tyrosine protein kinase HCK 0.0033 0.1337 0.7633
Echinococcus multilocularis tyrosine protein kinase Blk 0.0037 0.1535 0.8882
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0041 0.1727 0.9868
Echinococcus multilocularis NCK adaptor protein 0.0008 0.0036 0.0181
Entamoeba histolytica hypothetical protein 0.0026 0.0949 0.7088
Onchocerca volvulus 0.0007 0.0005 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0181 0.1365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Brugia malayi Tyrosine-protein kinase abl-1 0.0011 0.0198 0.0193
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0181 0.1365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0026 0.0949 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0019 0.0595 0.4987
Loa Loa (eye worm) hypothetical protein 0.0011 0.0181 0.0176
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0011 0.0181 0.101
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0019 0.0595 0.5386
Schistosoma mansoni hypothetical protein 0.0008 0.006 0.006
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0036 0.0031
Entamoeba histolytica protein kinase, putative 0.0033 0.1337 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0019 0.0595 0.0595
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0019 0.0595 0.3425
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0008 0.0036 0.0031
Echinococcus multilocularis tyrosine protein kinase HCK 0.0033 0.1337 0.7735
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0181 0.1365
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1727 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0042 0.1751 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0019 0.0595 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Onchocerca volvulus 0.0007 0.0005 0.5
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0008 0.0036 0.0031
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Echinococcus multilocularis growth factor receptor bound protein 2 0.0008 0.0036 0.0181
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0036 0.0036
Onchocerca volvulus 0.0007 0.0005 0.5
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0019 0.0597 0.541
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0181 0.1365
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0036 0.0036
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0019 0.0595 0.4987
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0019 0.0595 0.338
Onchocerca volvulus 0.0007 0.0005 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0041 0.1727 0.9868
Echinococcus multilocularis tyrosine protein kinase Srms 0.0037 0.1535 0.8882
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0019 0.0595 0.059
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trypanosoma cruzi target of rapamycin kinase 3 0.0019 0.0595 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0767 0.7623
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Loa Loa (eye worm) hypothetical protein 0.0022 0.0767 0.0762
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0041 0.1727 1
Echinococcus multilocularis c src tyrosine kinase 0.0011 0.0198 0.1118
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0019 0.0595 0.4428
Brugia malayi Sex muscle abnormal protein 5 0.0008 0.0036 0.0031
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0019 0.0595 0.5386
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0242 0.2052
Giardia lamblia GTOR 0.0019 0.0595 0.5
Schistosoma mansoni tyrosine kinase 0.0011 0.0198 0.0198
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0041 0.1727 0.9868
Echinococcus multilocularis tyrosine protein kinase Abl 0.0011 0.0198 0.1118
Schistosoma mansoni serine/threonine protein kinase 0.0205 1 1
Schistosoma mansoni tyrosine kinase 0.0041 0.1727 0.1727
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0019 0.0595 0.059
Schistosoma mansoni nck2/grb4 0.0008 0.0036 0.0036
Echinococcus multilocularis serine protein kinase ATM 0.0026 0.0949 0.5483
Loa Loa (eye worm) phosphatidylinositol 3 0.0019 0.0595 0.059
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0242 0.2052
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0019 0.0595 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Toxoplasma gondii FATC domain-containing protein 0.0026 0.0949 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0019 0.0595 0.4987
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0008 0.0036 0.0036
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0034 0.1374 0.7945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0181 0.1365
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0019 0.0595 0.4428
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0011 0.0198 0.1118
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.0595 0.6016
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1727 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0041 0.1727 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0011 0.0181 0.1365
Loa Loa (eye worm) hypothetical protein 0.0008 0.006 0.0055
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0026 0.0949 0.0949
Echinococcus granulosus tyrosine kinase 0.0037 0.1535 0.8764
Loa Loa (eye worm) TK protein kinase 0.0037 0.1535 0.1531

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.078 uM Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis ChEMBL. 23747805
IC50 (binding) = 0.086 uM Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23747805
IC50 (binding) = 0.094 uM Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation ChEMBL. 23747805
Papp (ADMET) = 1.2 ucm/s Apparent Permeability across apical to basolateral side in human Caco2 cells at 1 to 10 uM measured at 30 to 90 mins by LC/MS 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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