Detailed information for compound 1777134

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.446 | Formula: C10H16BClN5O12P3
  • H donors: 6 H acceptors: 11 LogP: -4.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(OP(=O)(O)O)O)B)O[C@H]([C@@H]1O)n1cnc2c1nc(Cl)nc2N
  • InChi: 1S/C10H16BClN5O12P3/c11-30(20,28-32(24,25)29-31(21,22)23)26-1-3-5(18)6(19)9(27-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1,11H2,(H,24,25)(H2,13,15,16)(H2,21,22,23)/t3-,5-,6-,9-,30-/m1/s1
  • InChiKey: MVEBOWLCRZECEK-HWGIVQQCSA-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
Rattus norvegicus Purinergic receptor P2Y1 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 mansoni biogenic amine (dopamine) receptor Purinergic receptor P2Y1   373 aa 387 aa 21.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Purinergic receptor P2Y1   373 aa 328 aa 22.6 %
Onchocerca volvulus Purinergic receptor P2Y1   373 aa 359 aa 20.6 %
Loa Loa (eye worm) hypothetical protein Purinergic receptor P2Y1   373 aa 318 aa 23.0 %
Schistosoma japonicum Myosin-XVIIIa, putative Purinergic receptor P2Y1   373 aa 299 aa 22.4 %
Schistosoma mansoni rhodopsin-like orphan GPCR Purinergic receptor P2Y1   373 aa 326 aa 21.5 %
Echinococcus granulosus allatostatin A receptor Purinergic receptor P2Y1   373 aa 336 aa 24.1 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Purinergic receptor P2Y1   373 aa 394 aa 18.5 %
Onchocerca volvulus Purinergic receptor P2Y1   373 aa 307 aa 23.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Purinergic receptor P2Y1   373 aa 359 aa 24.5 %
Echinococcus granulosus neuropeptide receptor Purinergic receptor P2Y1   373 aa 311 aa 25.7 %
Onchocerca volvulus Purinergic receptor P2Y1   373 aa 304 aa 22.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor purinergic receptor P2Y, G-protein coupled, 1 373 aa 393 aa 17.8 %
Echinococcus multilocularis allatostatin A receptor Purinergic receptor P2Y1   373 aa 339 aa 23.9 %
Onchocerca volvulus Purinergic receptor P2Y1   373 aa 338 aa 24.3 %
Schistosoma japonicum Rhodopsin, putative Purinergic receptor P2Y1   373 aa 325 aa 21.8 %
Echinococcus multilocularis neuropeptide receptor Purinergic receptor P2Y1   373 aa 310 aa 25.8 %
Schistosoma mansoni neuropeptide F-like receptor Purinergic receptor P2Y1   373 aa 350 aa 24.9 %
Loa Loa (eye worm) neuropeptide F receptor Purinergic receptor P2Y1   373 aa 309 aa 21.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Purinergic receptor P2Y1   373 aa 393 aa 18.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0542 0.4758 0.5458
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0145 0.0678 0.0678
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0106 0.0274 0.0274
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0232 0.1573 0.2397
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.1475 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.003 0.0012
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0145 0.0678 0.066
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0232 0.1573 0.1573
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0542 0.4758 0.4748
Loa Loa (eye worm) hypothetical protein 0.0559 0.4932 0.5659
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0106 0.0274 0.0393
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0145 0.0678 0.0867
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0106 0.0274 0.0393
Loa Loa (eye worm) FAT-3 protein 0.0236 0.161 0.1833
Trichomonas vaginalis AGC family protein kinase 0.0542 0.4758 0.7203
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0542 0.4758 0.5458
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0559 0.4932 0.4932
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0559 0.4932 0.7582
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0392 0.3209 0.5949
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1053 1 1
Brugia malayi acyl-CoA desaturase 0.0495 0.4268 0.6556
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0232 0.1573 0.3059
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0559 0.4932 0.7483
Trypanosoma cruzi fatty acid desaturase, putative 0.0575 0.5098 0.7838
Loa Loa (eye worm) acyl-CoA desaturase 0.0495 0.4268 0.4893
Leishmania major delta-5 fatty acid desaturase 0.0236 0.161 0.3133
Loa Loa (eye worm) hypothetical protein 0.0286 0.2124 0.2424
Loa Loa (eye worm) hypothetical protein 0.0236 0.161 0.1833
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0414 0.3443 0.5091
Mycobacterium ulcerans electron transfer protein FdxB 0.0081 0.002 0.5
Brugia malayi Delta5 fatty acid desaturase 0.0236 0.161 0.2455
Mycobacterium ulcerans hypothetical protein 0.0081 0.002 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0712 0.6499 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0081 0.002 0.5
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0106 0.0274 0.0274
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0145 0.0678 0.1297
Plasmodium falciparum stearoyl-CoA desaturase 0.0495 0.4268 0.8573
Giardia lamblia Rab geranylgeranyltransferase 0.0559 0.4932 1
Trypanosoma brucei fatty acid desaturase, putative 0.0575 0.5098 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0559 0.4932 0.7483
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0712 0.6499 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0495 0.4268 0.6556
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0208 0.1326 0.2017
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0559 0.4932 0.7483
Trypanosoma cruzi hypothetical protein, conserved 0.0145 0.0678 0.1016
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0559 0.4932 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0145 0.0678 0.1016
Trichomonas vaginalis AGC family protein kinase 0.0542 0.4758 0.7203
Loa Loa (eye worm) phosphatidylinositol 3 0.0926 0.8701 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0518 0.4508 0.6801
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0341 0.269 0.4121
Trypanosoma cruzi hypothetical protein, conserved 0.0145 0.0678 0.1016
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0559 0.4932 0.4922
Schistosoma mansoni fatty acid desaturase 0.0236 0.161 0.161
Toxoplasma gondii hypothetical protein 0.0145 0.0678 0.1923
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0712 0.6499 1
Schistosoma mansoni serine/threonine protein kinase 0.0542 0.4758 0.4758
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0518 0.4508 0.6801
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0145 0.0678 0.1016
Onchocerca volvulus 0.0575 0.5098 1
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0106 0.0274 0.0255
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0145 0.0678 0.066
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0712 0.6499 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0106 0.0274 0.0744
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1053 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0712 0.6499 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0712 0.6499 1
Onchocerca volvulus 0.0236 0.161 0.211
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.03 0.2266 0.3199
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0151 0.0734 0.0133
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0145 0.0678 0.1297
Entamoeba histolytica hypothetical protein 0.0585 0.52 0.7914
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0145 0.0678 0.1016
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0559 0.4932 1
Onchocerca volvulus 0.0575 0.5098 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0145 0.0678 0.0649
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0081 0.002 0.5
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0145 0.0678 0.0867
Echinococcus multilocularis Zinc finger, PHD finger 0.0106 0.0274 0.0255
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0559 0.4932 0.5659
Toxoplasma gondii hypothetical protein 0.0414 0.3443 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0232 0.1573 0.2086
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0106 0.0274 0.0255
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0426 0.3564 0.3552
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0145 0.0678 0.0758
Loa Loa (eye worm) phosphatidylinositol 3 0.0208 0.1326 0.1505
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0559 0.4932 0.4922
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0106 0.0274 0.0501
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0542 0.4758 0.4748
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0081 0.002 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0121 0.0427 0.0408
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0688 0.6253 0.9604
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0106 0.0274 0.0255
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0106 0.0274 0.0393
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0145 0.0678 0.066
Entamoeba histolytica protein kinase, putative 0.0542 0.4758 0.7203
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0081 0.002 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0585 0.52 0.7914
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0106 0.0274 0.0293
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0145 0.0678 0.1297
Trypanosoma cruzi fatty acid desaturase, putative 0.0495 0.4268 0.6556
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0232 0.1573 0.2086
Loa Loa (eye worm) hypothetical protein 0.0426 0.3564 0.4083
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0145 0.0678 0.0649
Trichomonas vaginalis AGC family protein kinase 0.0542 0.4758 0.7203
Leishmania major phosphatidylinositol 3-kinase, putative 0.0106 0.0274 0.0501
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0426 0.3564 0.3552
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0145 0.0678 0.066
Leishmania major fatty-acid desaturase, putative 0.0575 0.5098 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0712 0.6499 1
Trypanosoma brucei hypothetical protein, conserved 0.0145 0.0678 0.1297
Loa Loa (eye worm) hypothetical protein 0.0123 0.0457 0.0504
Loa Loa (eye worm) hypothetical protein 0.0155 0.078 0.0876
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0145 0.0678 0.1016
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0232 0.1573 0.2086
Brugia malayi phosphoinositide-dependent protein kinase I 0.0542 0.4758 0.7313
Loa Loa (eye worm) hypothetical protein 0.0112 0.0344 0.0374
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0232 0.1573 0.2086
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0232 0.1573 0.2397
Mycobacterium ulcerans hypothetical protein 0.0081 0.002 0.5
Brugia malayi Protein kinase domain containing protein 0.0542 0.4758 0.7313
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0145 0.0678 0.1297
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0106 0.0274 0.0501
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0559 0.4932 0.7483
Leishmania major stearic acid desaturase, putative 0.0575 0.5098 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0106 0.0274 0.0744
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0495 0.4268 0.8573
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0232 0.1573 0.2086
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0426 0.3564 0.5471

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) = 4.5 nM Agonist activity at rat brain P2Y1R transfected in HEK293 cells assessed as induction of intracellular calcium mobilization by fluorescence assay ChEMBL. 23751098
EC50 (functional) = 0.074 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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