Detailed information for compound 1780962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.911 | Formula: C22H25ClN4O5
  • H donors: 2 H acceptors: 5 LogP: 2.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cnc(c(c1)Cl)N1CCN(CC1CCC(=O)O)C(=O)Nc1ccccc1
  • InChi: 1S/C22H25ClN4O5/c1-2-32-21(30)15-12-18(23)20(24-13-15)27-11-10-26(14-17(27)8-9-19(28)29)22(31)25-16-6-4-3-5-7-16/h3-7,12-13,17H,2,8-11,14H2,1H3,(H,25,31)(H,28,29)
  • InChiKey: LFOHBDSRHUWYRY-UHFFFAOYSA-N  


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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
Schistosoma mansoni tyrosine kinase 0.0087 0.0327 0.0327
Brugia malayi Tyrosine-protein kinase abl-1 0.0109 0.0527 0.0527
Onchocerca volvulus 4.1 G protein, putative homolog 0.0051 0 0.5
Giardia lamblia Protein tyrosine phosphatase 0.0051 0 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0077 0.0232 0.0232
Echinococcus granulosus tyrosine protein kinase ABL1 0.0228 0.162 0.162
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0087 0.0327 0.0327
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0171 0.1097 0.1097
Leishmania major tyrosine specific protein phosphatase, putative 0.0051 0 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0523 0.4331 0.4331
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0087 0.0327 0.0327
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0171 0.1097 0.1097
Echinococcus granulosus tyrosine kinase 0.0077 0.0232 0.0232
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0074 0.0205 0.0205
Onchocerca volvulus 0.0051 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0087 0.0327 0.0327
Loa Loa (eye worm) TK protein kinase 0.0077 0.0232 0.0232
Onchocerca volvulus 0.0051 0 0.5
Echinococcus multilocularis tyrosine protein kinase HCK 0.0061 0.009 0.009
Onchocerca volvulus 0.0051 0 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1141 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1141 1 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0228 0.162 0.162
Echinococcus granulosus tyrosine protein kinase HCK 0.0061 0.009 0.009
Onchocerca volvulus 0.0051 0 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0228 0.162 0.162
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0171 0.1097 0.1097
Brugia malayi protein-tyrosine kinase 0.0077 0.0232 0.0232
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0087 0.0327 0.0327
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0171 0.1097 0.1097
Onchocerca volvulus 0.0051 0 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0087 0.0327 0.0327
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0523 0.4331 0.4331
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0077 0.0232 0.0232
Onchocerca volvulus 0.0051 0 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0087 0.0327 0.0327
Onchocerca volvulus 0.0051 0 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0087 0.0327 0.0327
Onchocerca volvulus 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0051 0 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.0077 0.0232 0.0232
Schistosoma mansoni tyrosine kinase 0.0087 0.0327 0.0327
Echinococcus granulosus tyrosine protein kinase Lyn 0.0087 0.0327 0.0327
Onchocerca volvulus 0.0051 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1141 1 1
Onchocerca volvulus 0.0051 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0087 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0083 0.0291 0.0291
Onchocerca volvulus 0.0051 0 0.5
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0051 0 0.5
Loa Loa (eye worm) TK protein kinase 0.0061 0.009 0.009
Trichomonas vaginalis pten, drome, putative 0.0051 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0087 0.0327 0.0327
Onchocerca volvulus 0.0051 0 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0087 0.0327 0.0327
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0171 0.1097 0.1097
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0171 0.1097 0.1097
Onchocerca volvulus 0.0051 0 0.5
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0051 0 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0087 0.0327 0.0327
Onchocerca volvulus 0.0051 0 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0523 0.4331 0.4331
Onchocerca volvulus 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0171 0.1097 0.1097
Echinococcus granulosus tyrosine protein kinase Src42A 0.0087 0.0327 0.0327
Entamoeba histolytica protein kinase, putative 0.0061 0.009 1
Onchocerca volvulus 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0129 0.0716 0.0716
Echinococcus multilocularis tyrosine protein kinase Srms 0.0077 0.0232 0.0232
Schistosoma mansoni tyrosine kinase 0.0212 0.1478 0.1478
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0077 0.0232 0.0232
Echinococcus granulosus tyrosine protein kinase Fyn 0.0087 0.0327 0.0327
Onchocerca volvulus 0.0051 0 0.5
Brugia malayi SRC-1 0.0087 0.0327 0.0327
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1141 1 1
Trypanosoma brucei protein tyrosine phosphatase 1 0.0051 0 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0109 0.0527 0.0527
Loa Loa (eye worm) SRC-1 0.0087 0.0327 0.0327
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0087 0.0327 0.0327
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0087 0.0327 0.0327
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0074 0.0205 0.0205
Onchocerca volvulus 0.0051 0 0.5
Echinococcus granulosus tyrosine protein kinase Src64B 0.0087 0.0327 0.0327

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.68 uM Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23747805
IC50 (functional) = 2.2 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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