Detailed information for compound 925459

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.683 | Formula: C32H38N6O3
  • H donors: 2 H acceptors: 4 LogP: 3.84 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(=O)c1cnn(c1C)c1ccc(cc1)NC(=O)c1cn(c2c1cc(C)cc2)CC(=O)N1CCCC(C1)NC
  • InChi: 1S/C32H38N6O3/c1-5-7-30(39)27-17-34-38(22(27)3)25-12-10-23(11-13-25)35-32(41)28-19-37(29-14-9-21(2)16-26(28)29)20-31(40)36-15-6-8-24(18-36)33-4/h9-14,16-17,19,24,33H,5-8,15,18,20H2,1-4H3,(H,35,41)
  • InChiKey: CRMMQEVKRVZKCV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Purinergic receptor P2Y12 Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus allatostatin A receptor Purinergic receptor P2Y12   343 aa 337 aa 21.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Purinergic receptor P2Y12   343 aa 328 aa 23.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Purinergic receptor P2Y12   343 aa 359 aa 20.9 %
Onchocerca volvulus Purinergic receptor P2Y12   343 aa 323 aa 22.3 %
Echinococcus multilocularis allatostatin A receptor Purinergic receptor P2Y12   343 aa 337 aa 21.4 %
Echinococcus granulosus neuropeptide receptor Purinergic receptor P2Y12   343 aa 349 aa 22.6 %
Onchocerca volvulus Purinergic receptor P2Y12   343 aa 281 aa 22.8 %
Echinococcus multilocularis rhodopsin orphan GPCR Purinergic receptor P2Y12   343 aa 347 aa 20.2 %
Schistosoma japonicum Myosin-XVIIIa, putative Purinergic receptor P2Y12   343 aa 325 aa 22.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Purinergic receptor P2Y12   343 aa 334 aa 21.6 %
Echinococcus multilocularis neuropeptide receptor Purinergic receptor P2Y12   343 aa 325 aa 23.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Purinergic receptor P2Y12   343 aa 372 aa 19.6 %
Schistosoma mansoni neuropeptide receptor Purinergic receptor P2Y12   343 aa 305 aa 24.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0417 0.2235 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0417 0.2235 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0417 0.2235 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0417 0.2235 1
Mycobacterium ulcerans hypothetical protein 0.0355 0.1856 0.1856
Plasmodium vivax PST-A protein 0.0355 0.1856 1
Trichomonas vaginalis conserved hypothetical protein 0.0355 0.1856 0.5
Mycobacterium ulcerans lysophospholipase 0.0355 0.1856 0.1856
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0417 0.2235 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0376 0.1983 0.1983
Trypanosoma brucei monoglyceride lipase, putative 0.0355 0.1856 1
Trichomonas vaginalis conserved hypothetical protein 0.0355 0.1856 0.5
Schistosoma mansoni amidase 0.0417 0.2235 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0417 0.2235 1
Trypanosoma brucei monoglyceride lipase, putative 0.0355 0.1856 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.005 0 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0355 0.1856 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.1856 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0355 0.1856 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0355 0.1856 0.5
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.1691 1 1
Plasmodium falciparum esterase, putative 0.0355 0.1856 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.1856 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.1856 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0376 0.1983 1
Plasmodium falciparum lysophospholipase, putative 0.0355 0.1856 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0355 0.1856 0.5
Leishmania major monoglyceride lipase, putative 0.0355 0.1856 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.1856 0.5
Plasmodium falciparum lysophospholipase, putative 0.0355 0.1856 1
Plasmodium falciparum lysophospholipase, putative 0.0355 0.1856 1
Brugia malayi amidase 0.0417 0.2235 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.005 0 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.005 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0355 0.1856 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 65 nM Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis ChEMBL. 25075638
IC50 (binding) = 1 uM Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation ChEMBL. 25075638

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.