Detailed information for compound 1937916

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)COP(=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-RQSUACDQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0361 0.1235 0.3701
Entamoeba histolytica protein kinase, putative 0.0105 0.015 0.0168
Trichomonas vaginalis CMGC family protein kinase 0.0102 0.0136 0.0147
Echinococcus granulosus cyclin dependent kinase 5 0.0102 0.0136 0.0136
Trypanosoma cruzi cdc2-related kinase 1 0.0102 0.0136 0.0147
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0251 0.0767 0.073
Loa Loa (eye worm) hypothetical protein 0.0087 0.0072 0.0038
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0227 0.0666 0.0955
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
Loa Loa (eye worm) hypothetical protein 0.0087 0.0072 0.0038
Schistosoma mansoni serine/threonine protein kinase 0.1622 0.6582 0.6568
Echinococcus multilocularis cyclin dependent kinase 0.0102 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0614 0.2307 0.2622
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1012 0.3993 0.3993
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1012 0.3993 0.3993
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0105 0.015 0.0168
Trichomonas vaginalis AGC family protein kinase 0.0836 0.3247 0.4891
Loa Loa (eye worm) hypothetical protein 0.0258 0.0795 0.0874
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0111 0.0175 0.0699
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1316 0.5283 0.7997
Loa Loa (eye worm) hypothetical protein 0.012 0.0212 0.02
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0102 0.0136 0.1534
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1626 0.6596 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0537 0.1979 0.2958
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1626 0.6596 1
Toxoplasma gondii peptidylprolyl isomerase 0.0111 0.0175 0.0747
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0537 0.1979 0.2958
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0105 0.015 0.176
Trichomonas vaginalis conserved hypothetical protein 0.0114 0.0187 0.0224
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0136 0.0096
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0251 0.0767 0.0767
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2429 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1151 0.4583 0.6929
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0114 0.0187 0.017
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0227 0.0666 0.0955
Trichomonas vaginalis CMGC family protein kinase 0.0102 0.0136 0.0147
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0102 0.0136 0.0136
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0102 0.0136 0.1534
Trypanosoma cruzi cdc2-related kinase 1 0.0102 0.0136 0.0147
Trypanosoma cruzi cdc2-related kinase 3 0.0102 0.0136 0.0147
Loa Loa (eye worm) hypothetical protein 0.0251 0.0767 0.0841
Echinococcus granulosus dual specificity 0.0105 0.015 0.015
Echinococcus multilocularis cyclin dependent kinase 1 0.0102 0.0136 0.0136
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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0227 0.0666 0.0629
Echinococcus multilocularis cyclin dependent kinase 1 0.0102 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.1012 0.3993 0.4571
Loa Loa (eye worm) CAMK/PIM protein kinase 0.1622 0.6582 0.7565
Trichomonas vaginalis CMGC family protein kinase 0.0102 0.0136 0.0147
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0105 0.015 0.0168
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0136 0.0096
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0102 0.0136 0.0111
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1626 0.6596 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0227 0.0666 1
Echinococcus multilocularis dual specificity 0.0105 0.015 0.015
Entamoeba histolytica protein kinase, putative 0.0105 0.015 0.0168
Trichomonas vaginalis rotamase, putative 0.0114 0.0187 0.0224
Echinococcus multilocularis expressed protein 0.0114 0.0187 0.0187
Echinococcus granulosus cyclin dependent kinase 0.0102 0.0136 0.0136
Brugia malayi Protein kinase domain containing protein 0.1622 0.6582 0.9977
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0227 0.0666 0.0666
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0251 0.0767 0.0767
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0537 0.1979 1
Entamoeba histolytica protein kinase domain containing protein 0.0105 0.015 0.0168
Brugia malayi Protein kinase domain containing protein 0.0836 0.3247 0.4891
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.1622 0.6582 0.6582
Trichomonas vaginalis rotamase, putative 0.0111 0.0175 0.0207
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1626 0.6596 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1151 0.4583 0.6929
Entamoeba histolytica cell division protein kinase 2, putative 0.0102 0.0136 0.0147
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0227 0.0666 0.0724
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0537 0.1979 0.2958
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.015 0.0111
Entamoeba histolytica hypothetical protein 0.0105 0.015 0.0168
Trypanosoma brucei cdc2-related kinase 3 0.0102 0.0136 0.0495
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0227 0.0666 0.0955
Schistosoma mansoni rotamase 0.0114 0.0187 0.0148
Trichomonas vaginalis AGC family protein kinase 0.0843 0.3279 0.4941
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
Entamoeba histolytica protein kinase, putative 0.0836 0.3247 0.4891
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0227 0.0666 0.0955
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0227 0.0666 0.0955
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0227 0.0666 0.0955
Brugia malayi Serine/threonine-protein kinase Pim-3 0.1622 0.6582 0.9977
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
Trypanosoma brucei cdc2-related kinase 1 0.0102 0.0136 0.0495
Loa Loa (eye worm) hypothetical protein 0.0084 0.0058 0.0021
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0227 0.0666 0.0955
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1626 0.6596 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.0227 0.0666 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0537 0.1979 0.2958
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.1622 0.6582 0.6582
Echinococcus granulosus cyclin B 0.0079 0.004 0.004
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0227 0.0666 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0841 0.327 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0105 0.015 0.0128
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0227 0.0666 0.0666
Entamoeba histolytica hypothetical protein 0.1316 0.5283 0.7997
Trypanosoma cruzi cdc2-related kinase 3 0.0102 0.0136 0.0147
Echinococcus granulosus cyclin dependent kinase 1 0.0102 0.0136 0.0136
Schistosoma mansoni serine/threonine protein kinase 0.0836 0.3247 0.322
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1626 0.6596 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0485 0.176 0.2624
Brugia malayi Protein kinase domain containing protein 0.0105 0.015 0.0168
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
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.1622 0.6582 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0702 0.2679 0.4026
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0537 0.1979 0.2958
Brugia malayi cell division control protein 2 homolog 0.0102 0.0136 0.0147
Echinococcus granulosus expressed protein 0.0114 0.0187 0.0187
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0227 0.0666 0.0629
Trichomonas vaginalis AGC family protein kinase 0.0836 0.3247 0.4891
Brugia malayi hypothetical protein 0.012 0.0212 0.0264
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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0227 0.0666 0.0955
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
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
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0803 0.3107 0.4678
Echinococcus multilocularis cyclin B 0.0079 0.004 0.004
Echinococcus multilocularis cyclin dependent kinase 5 0.0102 0.0136 0.0136
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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0111 0.0175 0.0207
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1626 0.6596 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.1622 0.6582 0.7565
Loa Loa (eye worm) phosphatidylinositol 3 0.0485 0.176 0.199
Loa Loa (eye worm) phosphatidylinositol 3 0.2119 0.8687 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0111 0.0175 0.0207
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0836 0.3247 0.3247
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0843 0.3279 0.3747
Loa Loa (eye worm) hypothetical protein 0.012 0.0212 0.02
Giardia lamblia Kinase, CMGC CDK 0.0102 0.0136 0.0297
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
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
Giardia lamblia Kinase, CMGC CDK 0.0102 0.0136 0.0297

Activities

No activities found for this compound.

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

No literature references available for this target.

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