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
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
Onchocerca volvulus Purinergic receptor P2Y12   343 aa 323 aa 22.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Purinergic receptor P2Y12   343 aa 372 aa 19.6 %
Echinococcus multilocularis allatostatin A receptor Purinergic receptor P2Y12   343 aa 337 aa 21.4 %
Onchocerca volvulus Purinergic receptor P2Y12   343 aa 281 aa 22.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Purinergic receptor P2Y12   343 aa 359 aa 20.9 %
Echinococcus multilocularis rhodopsin orphan GPCR Purinergic receptor P2Y12   343 aa 347 aa 20.2 %
Echinococcus multilocularis neuropeptide receptor Purinergic receptor P2Y12   343 aa 325 aa 23.7 %
Echinococcus granulosus neuropeptide receptor Purinergic receptor P2Y12   343 aa 349 aa 22.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Purinergic receptor P2Y12   343 aa 334 aa 21.6 %
Schistosoma mansoni neuropeptide receptor Purinergic receptor P2Y12   343 aa 305 aa 24.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Purinergic receptor P2Y12   343 aa 328 aa 23.5 %
Echinococcus granulosus allatostatin A receptor Purinergic receptor P2Y12   343 aa 337 aa 21.4 %
Schistosoma japonicum Myosin-XVIIIa, putative Purinergic receptor P2Y12   343 aa 325 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

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