Detailed information for compound 925454

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.656 | Formula: C31H36N6O3
  • H donors: 2 H acceptors: 4 LogP: 3.32 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(=O)c1cnn(c1C)c1ccc(cc1)NC(=O)c1cn(c2c1cc(C)cc2)CC(=O)N1CCC(CC1)N
  • InChi: 1S/C31H36N6O3/c1-4-5-29(38)26-17-33-37(21(26)3)24-9-7-23(8-10-24)34-31(40)27-18-36(28-11-6-20(2)16-25(27)28)19-30(39)35-14-12-22(32)13-15-35/h6-11,16-18,22H,4-5,12-15,19,32H2,1-3H3,(H,34,40)
  • InChiKey: GENRFUBUGXWJNT-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, 12 Starlite/ChEMBL References
Rattus norvegicus Purinergic receptor P2Y12 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Purinergic receptor P2Y12   343 aa 328 aa 23.5 %
Echinococcus multilocularis allatostatin A receptor Purinergic receptor P2Y12   343 aa 337 aa 21.4 %
Schistosoma mansoni neuropeptide receptor Purinergic receptor P2Y12   343 aa 305 aa 24.9 %
Onchocerca volvulus Purinergic receptor P2Y12   343 aa 281 aa 22.8 %
Echinococcus multilocularis neuropeptide receptor Purinergic receptor P2Y12   343 aa 325 aa 23.7 %
Echinococcus granulosus allatostatin A receptor Purinergic receptor P2Y12   343 aa 337 aa 21.4 %
Echinococcus multilocularis rhodopsin orphan GPCR Purinergic receptor P2Y12   343 aa 347 aa 20.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Purinergic receptor P2Y12   343 aa 359 aa 20.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Purinergic receptor P2Y12   343 aa 372 aa 19.6 %
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 %
Onchocerca volvulus Purinergic receptor P2Y12   343 aa 323 aa 22.3 %
Echinococcus granulosus neuropeptide receptor Purinergic receptor P2Y12   343 aa 349 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0086 0.2063 0.2063
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.009 0.2205 0.2205
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.304 0.304
Schistosoma mansoni intermediate filament proteins 0.0027 0.0221 0.0221
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0131 0.3465 0.3465
Echinococcus multilocularis lamin dm0 0.0027 0.0221 0.0221
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0086 0.2063 0.2063
Echinococcus granulosus intermediate filament protein 0.0027 0.0221 0.0221
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0131 0.3465 0.5
Schistosoma mansoni lamin 0.0027 0.0221 0.0221
Brugia malayi intermediate filament protein 0.0027 0.0221 0.0221
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0131 0.3465 0.3465
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0221 0.0221
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Schistosoma mansoni hypothetical protein 0.0167 0.4567 0.4567
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0131 0.3465 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0206 0.0206
Echinococcus multilocularis solute carrier family 5 0.0038 0.0568 0.0568
Schistosoma mansoni lamin 0.0027 0.0221 0.0221
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0131 0.3465 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0131 0.3465 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0221 0.0221
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0045 0.0803 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0086 0.2063 0.4737
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.1574 0.1574
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0131 0.3465 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0907 0.0907
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.1082 0.1082
Echinococcus multilocularis high affinity choline transporter 1 0.0342 1 1
Onchocerca volvulus 0.0049 0.0907 0.2893
Echinococcus multilocularis geminin 0.0167 0.4567 0.4567
Onchocerca volvulus Huntingtin homolog 0.012 0.3135 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0131 0.3465 0.3465
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0131 0.3465 1
Brugia malayi hypothetical protein 0.012 0.3135 0.3135
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0131 0.3465 1
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0041 0.0658 0.0658
Echinococcus multilocularis tumor protein p63 0.0332 0.9704 0.9704
Echinococcus granulosus high affinity choline transporter 1 0.0342 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.1082 0.1082
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0131 0.3465 1
Schistosoma mansoni high-affinity choline transporter 0.0342 1 1
Onchocerca volvulus 0.0027 0.0221 0.0705
Schistosoma mansoni lipoxygenase 0.0054 0.1082 0.1082
Brugia malayi Sodium:solute symporter family protein 0.0038 0.0568 0.0568
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0131 0.3465 1
Echinococcus multilocularis musashi 0.0027 0.0221 0.0221
Schistosoma mansoni hypothetical protein 0.0167 0.4567 0.4567
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0038 0.0568 0.0568
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0131 0.3465 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0568 0.0568
Echinococcus granulosus lamin 0.0027 0.0221 0.0221
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.009 0.2205 0.2205
Onchocerca volvulus 0.0038 0.0568 0.1811
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0131 0.3465 0.3465
Loa Loa (eye worm) hypothetical protein 0.012 0.3135 0.3135
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0131 0.3465 0.3465
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0221 0.0221
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0131 0.3465 0.3465
Echinococcus granulosus solute carrier family 5 0.0038 0.0568 0.0568
Onchocerca volvulus Huntingtin homolog 0.012 0.3135 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0038 0.0568 0.0568
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Schistosoma mansoni inositol transporter 0.0038 0.0568 0.0568
Echinococcus multilocularis lamin 0.0027 0.0221 0.0221
Echinococcus granulosus geminin 0.0167 0.4567 0.4567
Brugia malayi MH2 domain containing protein 0.0117 0.304 0.304
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0038 0.0568 0.0568
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0907 0.0907
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0131 0.3465 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.304 0.304
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0131 0.3465 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0086 0.2063 0.2063
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0086 0.2061 0.4996
Onchocerca volvulus 0.0027 0.0221 0.0705
Schistosoma mansoni transcription factor LCR-F1 0.007 0.1574 0.1574
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0038 0.0568 0.0568
Schistosoma mansoni inositol transporter 0.0038 0.0568 0.0568
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0086 0.2063 0.4737
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0131 0.3465 0.3465
Echinococcus granulosus lamin dm0 0.0027 0.0221 0.0221
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0038 0.0568 0.0568
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0131 0.3465 1
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0045 0.0803 0.5
Echinococcus granulosus sodium:glucose cotransporter 0.0038 0.0568 0.0568
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0221 0.0221
Echinococcus granulosus sodium:myo inositol cotransporter 0.0038 0.0568 0.0568
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0045 0.0801 0.0801
Echinococcus granulosus tumor protein p63 0.0332 0.9704 0.9704
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0131 0.3465 0.5
Brugia malayi hypothetical protein 0.007 0.1574 0.1574
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.1574 0.1574
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0131 0.3465 1
Loa Loa (eye worm) hypothetical protein 0.012 0.3135 0.3135
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0131 0.3465 0.5
Schistosoma mansoni hypothetical protein 0.007 0.1574 0.1574
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0086 0.2061 0.4996
Loa Loa (eye worm) hypothetical protein 0.0086 0.2063 0.2063
Schistosoma mansoni sodium/solute symporter 0.0038 0.0568 0.0568
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0131 0.3465 0.3465
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0131 0.3465 0.5
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0086 0.2063 0.2063
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0131 0.3465 0.3465
Loa Loa (eye worm) hypothetical protein 0.0342 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 71 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) = 0.8 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.

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