Detailed information for compound 1777139

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 912.186 | Formula: C20H30BN10O21P5
  • H donors: 10 H acceptors: 19 LogP: -8.92 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)B
  • InChi: 1S/C20H30BN10O21P5/c21-53(36,45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(33)14(35)20(48-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2,21H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,22,24,26)(H2,23,25,27)/t7-,8-,11-,12-,13-,14-,19-,20-,53-/m1/s1
  • InChiKey: WCQBIMFYOAUQBM-YBNSYAJOSA-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
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0111 0.0175 0.0699
Loa Loa (eye worm) hypothetical protein 0.0258 0.0795 0.0874
Trichomonas vaginalis AGC family protein kinase 0.0836 0.3247 0.4891
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1316 0.5283 0.7997
Loa Loa (eye worm) hypothetical protein 0.012 0.0212 0.02
Schistosoma mansoni serine/threonine protein kinase 0.1622 0.6582 0.6568
Loa Loa (eye worm) hypothetical protein 0.0087 0.0072 0.0038
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0227 0.0666 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0537 0.1979 0.1947
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0227 0.0666 0.0955
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0105 0.015 0.0168
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1012 0.3993 0.3993
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1012 0.3993 0.3993
Loa Loa (eye worm) hypothetical protein 0.0614 0.2307 0.2622
Echinococcus multilocularis cyclin dependent kinase 0.0102 0.0136 0.0136
Trichomonas vaginalis CMGC family protein kinase 0.0102 0.0136 0.0147
Echinococcus granulosus cyclin dependent kinase 5 0.0102 0.0136 0.0136
Entamoeba histolytica protein kinase, putative 0.0105 0.015 0.0168
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0361 0.1235 0.3701
Loa Loa (eye worm) hypothetical protein 0.0087 0.0072 0.0038
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0251 0.0767 0.073
Trypanosoma cruzi cdc2-related kinase 1 0.0102 0.0136 0.0147
Echinococcus granulosus dual specificity 0.0105 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.0251 0.0767 0.0841
Trypanosoma cruzi cdc2-related kinase 3 0.0102 0.0136 0.0147
Echinococcus multilocularis cyclin dependent kinase 1 0.0102 0.0136 0.0136
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0102 0.0136 0.0136
Trichomonas vaginalis CMGC family protein kinase 0.0102 0.0136 0.0147
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0227 0.0666 0.0955
Trypanosoma cruzi cdc2-related kinase 1 0.0102 0.0136 0.0147
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0102 0.0136 0.1534
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0114 0.0187 0.017
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1151 0.4583 0.6929
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2429 1 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0251 0.0767 0.0767
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0136 0.0096
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0537 0.1979 0.2958
Toxoplasma gondii peptidylprolyl isomerase 0.0111 0.0175 0.0747
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1626 0.6596 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0102 0.0136 0.1534
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0537 0.1979 0.2958
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1626 0.6596 1
Trichomonas vaginalis conserved hypothetical protein 0.0114 0.0187 0.0224
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0105 0.015 0.176
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1626 0.6596 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0102 0.0136 0.0111
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0136 0.0096
Echinococcus multilocularis expressed protein 0.0114 0.0187 0.0187
Trichomonas vaginalis rotamase, putative 0.0114 0.0187 0.0224
Entamoeba histolytica protein kinase, putative 0.0105 0.015 0.0168
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0227 0.0666 1
Echinococcus multilocularis dual specificity 0.0105 0.015 0.015
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0105 0.015 0.0168
Trichomonas vaginalis CMGC family protein kinase 0.0102 0.0136 0.0147
Echinococcus multilocularis cyclin dependent kinase 1 0.0102 0.0136 0.0136
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0227 0.0666 0.0629
Loa Loa (eye worm) CAMK/PIM protein kinase 0.1622 0.6582 0.7565
Loa Loa (eye worm) hypothetical protein 0.1012 0.3993 0.4571
Brugia malayi Protein kinase domain containing protein 0.0102 0.0136 0.0147
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0537 0.1979 0.2958
Entamoeba histolytica cell division protein kinase 2, putative 0.0102 0.0136 0.0147
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1151 0.4583 0.6929
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1626 0.6596 1
Trichomonas vaginalis rotamase, putative 0.0111 0.0175 0.0207
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0227 0.0666 0.0724
Brugia malayi Protein kinase domain containing protein 0.0836 0.3247 0.4891
Entamoeba histolytica protein kinase domain containing protein 0.0105 0.015 0.0168
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.1622 0.6582 0.6582
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0251 0.0767 0.0767
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0227 0.0666 0.0666
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0537 0.1979 1
Echinococcus granulosus cyclin dependent kinase 0.0102 0.0136 0.0136
Brugia malayi Protein kinase domain containing protein 0.1622 0.6582 0.9977
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0537 0.1979 0.2958
Echinococcus granulosus cyclin B 0.0079 0.004 0.004
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.1622 0.6582 0.6582
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1626 0.6596 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0227 0.0666 0.0955
Loa Loa (eye worm) hypothetical protein 0.0084 0.0058 0.0021
Trypanosoma brucei cdc2-related kinase 1 0.0102 0.0136 0.0495
Leishmania major phosphatidylinositol 3-kinase, putative 0.0227 0.0666 1
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0227 0.0666 0.0955
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0227 0.0666 0.0955
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0227 0.0666 0.0955
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0227 0.0666 1
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0111 0.0175 0.2166
Brugia malayi Serine/threonine-protein kinase Pim-3 0.1622 0.6582 0.9977
Schistosoma mansoni rotamase 0.0114 0.0187 0.0148
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0227 0.0666 0.0955
Trichomonas vaginalis AGC family protein kinase 0.0843 0.3279 0.4941
Trypanosoma brucei cdc2-related kinase 3 0.0102 0.0136 0.0495
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.015 0.0111
Entamoeba histolytica hypothetical protein 0.0105 0.015 0.0168
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0537 0.1979 0.2958
Entamoeba histolytica protein kinase, putative 0.0836 0.3247 0.4891
Brugia malayi phosphoinositide-dependent protein kinase I 0.0836 0.3247 0.4891
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0227 0.0666 0.0666
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0227 0.0666 0.0629
Echinococcus granulosus expressed protein 0.0114 0.0187 0.0187
Brugia malayi cell division control protein 2 homolog 0.0102 0.0136 0.0147
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0537 0.1979 0.2958
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0702 0.2679 0.4026
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.1622 0.6582 1
Schistosoma mansoni serine/threonine protein kinase 0.0836 0.3247 0.322
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0485 0.176 0.2624
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1626 0.6596 1
Echinococcus granulosus cyclin dependent kinase 1 0.0102 0.0136 0.0136
Trypanosoma cruzi cdc2-related kinase 3 0.0102 0.0136 0.0147
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0227 0.0666 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0111 0.0175 0.0207
Brugia malayi Protein kinase domain containing protein 0.0105 0.015 0.0168
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0105 0.015 0.0128
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0841 0.327 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0227 0.0666 1
Entamoeba histolytica hypothetical protein 0.1316 0.5283 0.7997
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0227 0.0666 0.0666
Loa Loa (eye worm) CAMK/PIM protein kinase 0.1622 0.6582 0.7565
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1626 0.6596 1
Loa Loa (eye worm) phosphatidylinositol 3 0.2119 0.8687 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0485 0.176 0.199
Echinococcus multilocularis cyclin B 0.0079 0.004 0.004
Echinococcus multilocularis cyclin dependent kinase 5 0.0102 0.0136 0.0136
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0803 0.3107 0.4678
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0111 0.0175 0.0207
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0537 0.1979 0.2958
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0105 0.015 0.0569
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1012 0.3993 0.6029
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1574 0.6378 0.9666
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0227 0.0666 0.0955
Echinococcus multilocularis Zinc finger, PHD finger 0.0227 0.0666 0.0666
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0227 0.0666 0.323
Brugia malayi hypothetical protein 0.012 0.0212 0.0264
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0102 0.0136 0.0111
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0114 0.0187 0.0224
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0102 0.0136 0.0111
Trichomonas vaginalis AGC family protein kinase 0.0836 0.3247 0.4891
Giardia lamblia Kinase, CMGC CDK 0.0102 0.0136 0.0297
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0836 0.3247 0.3247
Entamoeba histolytica cell division protein kinase 2, putative 0.011 0.0168 0.0196
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0836 0.3247 0.3709
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.2429 1 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0843 0.3279 0.3747
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0836 0.3247 0.3247
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0111 0.0175 0.0207
Giardia lamblia Kinase, CMGC CDK 0.0102 0.0136 0.0297
Loa Loa (eye worm) hypothetical protein 0.012 0.0212 0.02

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay ChEMBL. 23751098
EC50 (functional) = 0.2 uM Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay ChEMBL. 23751098

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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