Detailed information for compound 1777133

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.466 | Formula: C10H15BClN5O9P2
  • H donors: 5 H acceptors: 9 LogP: -3.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)B)O[C@H]([C@@H]1O)n1cnc2c1nc(Cl)nc2N
  • InChi: 1S/C10H15BClN5O9P2/c11-27(20,26-28(21,22)23)24-1-3-5(18)6(19)9(25-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1,11H2,(H2,13,15,16)(H2,21,22,23)/t3-,5-,6-,9-,27+/m1/s1
  • InChiKey: BKMFDOGRJDKZHH-SUSBGDECSA-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
Homo sapiens purinergic receptor P2Y, G-protein coupled, 1 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2Y, G-protein coupled, 11 Starlite/ChEMBL References
Homo sapiens PPAN-P2RY11 readthrough References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei BRIX domain, putative Get druggable targets OG5_127732 All targets in OG5_127732
Theileria parva hypothetical protein Get druggable targets OG5_127732 All targets in OG5_127732
Entamoeba histolytica brix domain containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma mansoni peter pan-related Get druggable targets OG5_127732 All targets in OG5_127732
Neospora caninum hypothetical protein Get druggable targets OG5_127732 All targets in OG5_127732
Loa Loa (eye worm) brix domain-containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Trichomonas vaginalis ssf, putative Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus granulosus peter pan Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma japonicum ko:K08709 nuclear receptor, other families, insect, putative Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania infantum peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma brucei brix domain containing protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania braziliensis peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127732 All targets in OG5_127732
Brugia malayi Brix domain containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus multilocularis peter pan Get druggable targets OG5_127732 All targets in OG5_127732
Cryptosporidium hominis RNA-binding protein Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus granulosus zinc finger protein 598 Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania major peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Echinococcus multilocularis zinc finger protein 598 Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania donovani peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Leishmania mexicana peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma mansoni peter pan-related Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma cruzi peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Cryptosporidium parvum S.cerevisiae Ssf2p/drosophila peter pan like protein that has an IMP4 domain at its N-terminus and is involved in rRNA processin Get druggable targets OG5_127732 All targets in OG5_127732
Giardia lamblia Peter pan protein Get druggable targets OG5_127732 All targets in OG5_127732
Plasmodium vivax hypothetical protein, conserved Get druggable targets OG5_127732 All targets in OG5_127732
Onchocerca volvulus Peter pan protein homolog Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma cruzi peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Babesia bovis Brix domain containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Toxoplasma gondii brix domain-containing protein Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma japonicum ko:K08387 purinergic receptor P2Y, G protein-coupled, 11, putative Get druggable targets OG5_127732 All targets in OG5_127732
Trypanosoma congolense peter pan protein, putative Get druggable targets OG5_127732 All targets in OG5_127732
Candida albicans brix domain protein similar to S. cerevisiae SSF1 () and SSF2 (YDR312W) nucleolar proteins involved in ribosomal large subunit b Get druggable targets OG5_127732 All targets in OG5_127732
Plasmodium falciparum BRIX domain, putative Get druggable targets OG5_127732 All targets in OG5_127732
Plasmodium knowlesi BRIX domain, putative Get druggable targets OG5_127732 All targets in OG5_127732
Schistosoma japonicum expressed protein Get druggable targets OG5_127732 All targets in OG5_127732

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
Loa Loa (eye worm) hypothetical protein 0.009 0.0874 0.1023
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0269 0.476 0.476
Loa Loa (eye worm) hypothetical protein 0.0214 0.3553 0.416
Trypanosoma cruzi cyclin, putative 0.0085 0.0773 0.0399
Entamoeba histolytica brix domain containing protein 0.0075 0.0552 0.091
Trichomonas vaginalis cyclin B, putative 0.0085 0.0773 0.1161
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0146 0.2095 0.3452
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0096 0.1001 0.0812
Echinococcus multilocularis cyclin dependent kinase 1 0.0092 0.0923 0.0923
Trypanosoma brucei cdc2-related kinase 1 0.0092 0.0923 0.4843
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0092 0.0923 0.8263
Loa Loa (eye worm) hypothetical protein 0.0276 0.4913 0.5752
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0773 0.1273
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0053 0.0077 0.0077
Entamoeba histolytica hypothetical protein 0.0096 0.1001 0.1649
Trypanosoma cruzi cdc2-related kinase 1 0.0092 0.0923 0.0671
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.032 0.5858 0.9652
Echinococcus multilocularis zinc finger protein 598 0.0075 0.0542 0.0542
Trypanosoma brucei mitotic cyclin 6 0.0085 0.0773 0.288
Trichomonas vaginalis cyclin B, putative 0.0085 0.0773 0.1161
Trichomonas vaginalis cyclins, putative 0.0085 0.0773 0.1161
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0096 0.1001 0.5861
Echinococcus granulosus cyclin dependent kinase 1 0.0092 0.0923 0.0923
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0214 0.3553 0.3553
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0092 0.0923 0.108
Trichomonas vaginalis ssf, putative 0.0075 0.0552 0.0793
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.011 0.1317 0.1317
Entamoeba histolytica protein kinase, putative 0.0053 0.0077 0.0127
Entamoeba histolytica cyclin, putative 0.0085 0.0773 0.1273
Brugia malayi Cyclin, N-terminal domain containing protein 0.0085 0.0773 0.1273
Echinococcus granulosus cyclin dependent kinase 0.0092 0.0923 0.0923
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.011 0.1317 0.217
Echinococcus multilocularis cyclin dependent kinase 1 0.0092 0.0923 0.0923
Brugia malayi Brix domain containing protein 0.0075 0.0552 0.091
Loa Loa (eye worm) hypothetical protein 0.0269 0.476 0.5572
Entamoeba histolytica protein kinase domain containing protein 0.0096 0.1001 0.1649
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0077 0.0077
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0262 0.4611 0.7597
Trichomonas vaginalis cyclin B, putative 0.0085 0.0773 0.1161
Leishmania major cyclin 0.0085 0.0773 0.4914
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.033 0.6069 1
Echinococcus granulosus dual specificity 0.0096 0.1001 0.1001
Trypanosoma cruzi cdc2-related kinase 1 0.0092 0.0923 0.0671
Entamoeba histolytica cell division protein kinase 2, putative 0.01 0.1102 0.1816
Loa Loa (eye worm) hypothetical protein 0.0129 0.172 0.2014
Trypanosoma brucei cdc2-related kinase 3 0.0092 0.0923 0.4843
Echinococcus granulosus cyclin dependent kinase 9 0.0058 0.0179 0.0179
Giardia lamblia G2/mitotic-specific cyclin B 0.0085 0.0773 0.1209
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0053 0.0077 0.0077
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0092 0.0923 0.108
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.011 0.1317 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0773 0.0905
Echinococcus multilocularis cyclin dependent kinase 5 0.0092 0.0923 0.0923
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0092 0.0923 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.011 0.1317 0.207
Entamoeba histolytica cell division protein kinase 2, putative 0.0092 0.0923 0.1521
Echinococcus granulosus cyclin dependent kinase 5 0.0092 0.0923 0.0923
Brugia malayi phosphoinositide-dependent protein kinase I 0.0053 0.0077 0.0127
Onchocerca volvulus 0.0085 0.0773 1
Trypanosoma cruzi cdc2-related kinase 3 0.0092 0.0923 0.0671
Echinococcus multilocularis cyclin dependent kinase 9 0.0058 0.0179 0.0179
Schistosoma mansoni peter pan-related 0.0075 0.0552 0.0552
Trichomonas vaginalis CMGC family protein kinase 0.0092 0.0923 0.1412
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0096 0.1001 0.1172
Echinococcus granulosus cyclin B 0.0085 0.0773 0.0773
Loa Loa (eye worm) hypothetical protein 0.016 0.2403 0.2813
Brugia malayi Protein kinase domain containing protein 0.0096 0.1001 0.1649
Trypanosoma cruzi cyclin 6, putative 0.0085 0.0773 0.0399
Trichomonas vaginalis AGC family protein kinase 0.0061 0.0256 0.0299
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0269 0.476 0.476
Echinococcus granulosus zinc finger protein 598 0.0075 0.0542 0.0542
Trypanosoma cruzi cdc2-related kinase 3 0.0092 0.0923 0.0671
Trichomonas vaginalis CMGC family protein kinase 0.0092 0.0923 0.1412
Trichomonas vaginalis cyclin B, putative 0.0085 0.0773 0.1161
Loa Loa (eye worm) hypothetical protein 0.0129 0.172 0.2014
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0085 0.0773 0.4914
Trypanosoma cruzi CYC2-like cyclin, putative 0.0085 0.0773 0.0399
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0159 0.2375 1
Trichomonas vaginalis cyclin A, putative 0.0085 0.0773 0.1161
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0092 0.0923 0.0923
Trichomonas vaginalis cyclins, putative 0.0085 0.0773 0.1161
Loa Loa (eye worm) hypothetical protein 0.0085 0.0773 0.0905
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0092 0.0923 0.8263
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.011 0.1317 0.207
Brugia malayi cell division control protein 2 homolog 0.0092 0.0923 0.1521
Loa Loa (eye worm) hypothetical protein 0.022 0.3699 0.4331
Loa Loa (eye worm) phosphatidylinositol 3 0.0101 0.1106 0.1295
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0101 0.1106 0.1003
Loa Loa (eye worm) hypothetical protein 0.0242 0.4165 0.4876
Giardia lamblia Kinase, CMGC CDK 0.0092 0.0923 0.2033
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.011 0.1317 0.207
Trichomonas vaginalis CMGC family protein kinase 0.0092 0.0923 0.1412
Brugia malayi Protein kinase domain containing protein 0.0053 0.0077 0.0127
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.011 0.1317 0.217
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0227 0.3833 0.6268
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0227 0.3833 0.6268
Echinococcus multilocularis dual specificity 0.0096 0.1001 0.1001
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0511 1 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0053 0.0077 0.009
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0061 0.0256 0.03
Echinococcus granulosus peter pan 0.0075 0.0552 0.0552
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.033 0.6069 1
Giardia lamblia Kinase, CMGC CDK 0.0092 0.0923 0.2033
Entamoeba histolytica protein kinase, putative 0.0096 0.1001 0.1649
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0096 0.1001 0.0812
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0077 0.0598 0.0252
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0092 0.0923 0.108
Plasmodium falciparum protein kinase 5 0.0092 0.0923 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0096 0.1001 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0214 0.3553 0.5855
Schistosoma mansoni cyclin B 0.0085 0.0773 0.0773
Echinococcus multilocularis peter pan 0.0075 0.0552 0.0552
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.1001 0.1001
Brugia malayi Protein kinase domain containing protein 0.0092 0.0923 0.1521
Schistosoma mansoni peter pan-related 0.0075 0.0552 0.0552
Echinococcus multilocularis cyclin dependent kinase 0.0092 0.0923 0.0923
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0236 0.404 0.404
Entamoeba histolytica hypothetical protein 0.0262 0.4611 0.7597
Trichomonas vaginalis cyclins, putative 0.006 0.0236 0.0265
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0182 0.286 0.4712
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.033 0.6069 1
Trypanosoma cruzi cyclin, putative 0.0085 0.0773 0.0399
Loa Loa (eye worm) hypothetical protein 0.0093 0.0952 0.1114
Loa Loa (eye worm) hypothetical protein 0.0116 0.1444 0.1691
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.033 0.6069 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.011 0.1317 0.217
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.0923 0.0923
Loa Loa (eye worm) phosphatidylinositol 3 0.0444 0.8542 1
Brugia malayi hypothetical protein 0.0129 0.172 0.2834
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0214 0.3553 0.3553
Plasmodium vivax protein kinase Crk2 0.0092 0.0923 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.011 0.1317 0.1386
Entamoeba histolytica protein kinase, putative 0.0096 0.1001 0.1649
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0155 0.2278 0.2278
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.0923 0.0923
Trichomonas vaginalis cyclins, putative 0.0085 0.0773 0.1161
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.033 0.6069 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0952 0.1114
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.033 0.6069 1
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0269 0.476 0.476
Trichomonas vaginalis cyclins, putative 0.0085 0.0773 0.1161
Loa Loa (eye worm) brix domain-containing protein 0.0075 0.0552 0.0647
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.033 0.6069 1
Echinococcus multilocularis cyclin B 0.0085 0.0773 0.0773

Activities

Activity type Activity value Assay description Source Reference
Drug metabolism (ADMET) Drug metabolism assessed as human nucleotide triphosphate diphosphohydrolase3-mediated compound hydrolysis at 4.24 mM after 1 hr by HPLC analysis relative to ADP ChEMBL. 23751098
Drug metabolism (ADMET) Drug metabolism assessed as human nucleotide triphosphate diphosphohydrolase1-mediated compound hydrolysis at 4.24 mM after 1 hr by HPLC analysis relative to ADP ChEMBL. 23751098
Drug metabolism (ADMET) Drug metabolism assessed as human nucleotide triphosphate diphosphohydrolase8-mediated compound hydrolysis at 4.24 mM after 1 hr by HPLC analysis relative to ADP ChEMBL. 23751098
Drug metabolism (ADMET) = 2.5 % Drug metabolism assessed as human nucleotide pyrophosphatase/phosphodiesterase1-mediated compound hydrolysis at 4.24 mM after 1 hr by HPLC analysis relative to ADP ChEMBL. 23751098
Drug metabolism (ADMET) = 2.9 % Drug metabolism assessed as human nucleotide pyrophosphatase/phosphodiesterase3-mediated compound hydrolysis at 4.24 mM after 1 hr by HPLC analysis relative to ADP ChEMBL. 23751098
Drug metabolism (ADMET) = 46 % Drug metabolism assessed as human nucleotide triphosphate diphosphohydrolase2-mediated compound hydrolysis at 4.24 mM after 1 hr by HPLC analysis relative to ADP ChEMBL. 23751098
EC50 (functional) = 0.6 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
EC50 (functional) = 1 uM Agonist activity at human GFP-tagged P2Y11R 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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