Detailed information for compound 918961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 697.161 | Formula: C37H37ClF4N4O3
  • H donors: 3 H acceptors: 2 LogP: 9.43 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1N1CC2(c3c1c(O)cc(c3c1ccc(cc1)Cl)F)CCN(CC2)CC(C)(C)C)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C37H37ClF4N4O3/c1-35(2,3)21-45-18-16-36(17-19-45)22-46(33-30(47)20-27(39)31(32(33)36)23-8-10-24(38)11-9-23)29-7-5-4-6-28(29)44-34(48)43-25-12-14-26(15-13-25)49-37(40,41)42/h4-15,20,47H,16-19,21-22H2,1-3H3,(H2,43,44,48)
  • InChiKey: NQRMASQBYCUBKZ-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
Mycobacterium ulcerans hypothetical protein 0.0224 0 0.5
Leishmania major glutaminyl cyclase, putative 0.0224 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0224 0 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.0224 0 0.5
Toxoplasma gondii hypothetical protein 0.0224 0 0.5
Leishmania major hypothetical protein, conserved 0.0224 0 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0562 1 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0224 0 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0562 1 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0224 0 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0224 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0224 0 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.0562 1 1
Loa Loa (eye worm) hypothetical protein 0.0562 1 1
Mycobacterium tuberculosis Conserved protein 0.0224 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0562 1 1
Toxoplasma gondii peptidase, M28 family protein 0.0224 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0224 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0224 0 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0224 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.16 nM Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay ChEMBL. 24931384
IC50 (binding) = 0.2 uM Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis ChEMBL. 24931384
Ki (binding) = 12.3 nM Scintillation Proximity Assay (SPA) BINDINGDB. No reference
Stabilty (ADMET) = 74 % Metabolic stability in mouse liver microsomes assessed as compound remaining at 0.5 uM after 10 mins ChEMBL. 24931384
Stabilty (ADMET) = 78 % Metabolic stability in human liver microsomes assessed as compound remaining at 0.5 uM after 10 mins ChEMBL. 24931384

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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