Detailed information for compound 1780446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.512 | Formula: C25H21F4N3OS
  • H donors: 1 H acceptors: 2 LogP: 7.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1c1sc(nc1C(F)(F)F)Nc1cccnc1Oc1ccccc1C(C)(C)C
  • InChi: 1S/C25H21F4N3OS/c1-24(2,3)16-10-5-7-13-19(16)33-22-18(12-8-14-30-22)31-23-32-21(25(27,28)29)20(34-23)15-9-4-6-11-17(15)26/h4-14H,1-3H3,(H,31,32)
  • InChiKey: OIULJASWIDBWMH-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, 1 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 purinergic receptor P2Y, G-protein coupled, 1 373 aa 393 aa 17.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0328 0.1409 0.1022
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0135 0.0093
Entamoeba histolytica hypothetical protein, conserved 0.0328 0.1409 0.1022
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0217 0.0217
Loa Loa (eye worm) transcriptional regulator 0.0328 0.1409 0.1372
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0328 0.1409 0.1372
Brugia malayi transcriptional regulator, Sir2 family protein 0.0328 0.1409 0.1409
Brugia malayi TAR-binding protein 0.0065 0.0217 0.0217
Echinococcus multilocularis chromatin regulatory protein sir2 0.2223 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0112 0.0431 0.03
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0217 0.0175
Schistosoma mansoni transcription factor LCR-F1 0.0112 0.0431 0.03
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0328 0.1409 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0328 0.1409 0.1291
Schistosoma mansoni chromatin regulatory protein sir2 0.0328 0.1409 0.1291
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0328 0.1409 0.1372
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0217 0.0083
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.2223 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0217 0.0083
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.2223 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.0328 0.1409 0.1409
Brugia malayi hypothetical protein 0.0027 0.0043 0.0043
Brugia malayi RNA binding protein 0.0065 0.0217 0.0217
Echinococcus granulosus geminin 0.0353 0.1521 0.1405
Loa Loa (eye worm) transcriptional regulator 0.2223 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0328 0.1409 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0328 0.1409 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0328 0.1409 0.1291
Schistosoma mansoni hypothetical protein 0.0353 0.1521 0.1405
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0135 0.0135
Toxoplasma gondii histone deacetylase SIR2-like 0.0328 0.1409 1
Giardia lamblia Hypothetical protein 0.2223 1 1
Loa Loa (eye worm) sirtuin 4 0.0328 0.1409 0.1372
Echinococcus granulosus tar DNA binding protein 0.0065 0.0217 0.0083
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0328 0.1409 0.1372
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.2223 1 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.0217 0.0175
Mycobacterium ulcerans Sir2-like regulatory protein 0.0328 0.1409 0.5
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0328 0.1409 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.2223 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0328 0.1409 0.1291
Schistosoma mansoni chromatin regulatory protein sir2 0.2223 1 1
Brugia malayi MH2 domain containing protein 0.0126 0.0493 0.0493
Brugia malayi transcriptional regulator, Sir2 family protein 0.0328 0.1409 0.1409
Leishmania major sir2-family protein-like protein 0.0328 0.1409 0.1372
Trypanosoma brucei Silent information regulator 2 related protein 1 0.2223 1 1
Schistosoma mansoni hypothetical protein 0.0112 0.0431 0.03
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.0493 0.0452
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0217 0.0083
Loa Loa (eye worm) hypothetical protein 0.0328 0.1409 0.1372
Schistosoma mansoni chromatin regulatory protein sir2 0.0328 0.1409 0.1291
Leishmania major silent information regulator 2, putative 0.2223 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0328 0.1409 0.1291
Echinococcus multilocularis geminin 0.0353 0.1521 0.1405
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0328 0.1409 0.1291
Brugia malayi hypothetical protein 0.0112 0.0431 0.0431
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0217 0.0175
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0217 0.0083
Trypanosoma brucei SIR2-like protein 4, putative 0.0328 0.1409 0.1372
Plasmodium vivax hypothetical protein, conserved 0.0328 0.1409 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2223 1 1
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0328 0.1409 0.1372
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0217 0.0083
Echinococcus granulosus chromatin regulatory protein sir2 0.2223 1 1
Schistosoma mansoni hypothetical protein 0.0353 0.1521 0.1405
Schistosoma mansoni chromatin regulatory protein sir2 0.2223 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.2223 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0328 0.1409 0.1291
Loa Loa (eye worm) transcriptional regulator 0.0328 0.1409 0.1372
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2223 1 1
Toxoplasma gondii histone deacetylase SIR2 0.0328 0.1409 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.0493 0.0452
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0217 0.0083
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0328 0.1409 0.1022
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.2223 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0328 0.1409 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0328 0.1409 0.1291
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0112 0.0431 0.03
Schistosoma mansoni chromatin regulatory protein sir2 0.0328 0.1409 0.1291
Schistosoma mansoni chromatin regulatory protein sir2 0.2223 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7 nM Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis ChEMBL. 23769642
Ki (binding) = 7 nM Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis ChEMBL. 23743287

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

2 literature references were collected for this gene.

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