Detailed information for compound 1736369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.479 | Formula: C23H26N4O
  • H donors: 3 H acceptors: 2 LogP: 5.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccnc1Nc1ccccc1C(C)(C)C)Nc1ccc(cc1)C
  • InChi: 1S/C23H26N4O/c1-16-11-13-17(14-12-16)25-22(28)27-20-10-7-15-24-21(20)26-19-9-6-5-8-18(19)23(2,3)4/h5-15H,1-4H3,(H,24,26)(H2,25,27,28)
  • InChiKey: KGQIAZYULDLPSB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0658 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.3096 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.2218 0.7163
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0658 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.0658 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1191 0.3848
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0658 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0658 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.3096 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1191 0.3848
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Brugia malayi TAR-binding protein 0.0061 0.3096 1
Schistosoma mansoni hypothetical protein 0.0164 1 1
Brugia malayi hypothetical protein 0.0016 0.0061 0.0198
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Loa Loa (eye worm) TAR-binding protein 0.0061 0.3096 1
Echinococcus multilocularis tar DNA binding protein 0.0061 0.3096 0.3096
Schistosoma mansoni hypothetical protein 0.0033 0.1191 0.1191
Brugia malayi RNA binding protein 0.0061 0.3096 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Echinococcus multilocularis geminin 0.0164 1 1
Echinococcus granulosus tar DNA binding protein 0.0061 0.3096 0.3096
Schistosoma mansoni hypothetical protein 0.0164 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.2218 0.7163
Brugia malayi hypothetical protein 0.0025 0.0658 0.2127
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.2218 0.7163
Schistosoma mansoni tar DNA-binding protein 0.0061 0.3096 0.3096
Loa Loa (eye worm) RNA binding protein 0.0061 0.3096 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0658 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0658 0.2127
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.2218 0.7163
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0658 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0658 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 175 nM Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis ChEMBL. 23368907

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.