Detailed information for compound 206755

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.293 | Formula: C12H17N5O6
  • H donors: 5 H acceptors: 7 LogP: -1.97 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC([C@@H]([C@@H]1O)O)n1c(=O)n(c2c1nc(N)nc2O)CC
  • InChi: 1S/C12H17N5O6/c1-2-16-5-8(14-11(13)15-9(5)21)17(12(16)22)10-7(20)6(19)4(3-18)23-10/h4,6-7,10,18-20H,2-3H2,1H3,(H3,13,14,15,21)/t4?,6-,7-,10?/m1/s1
  • InChiKey: ZEGPMVJWAGPKJX-NYDYUERISA-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
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0089 0.0186 0.106
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0196 0.1121
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Echinococcus multilocularis expressed protein 0.0412 0.1755 0.172
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.015 0.0485 0.0305
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.015 0.0485 0.0485
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.2109 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0091 0.0196 0.0196
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0089 0.0186 0.0144
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0411 0.1752 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0149 0.0479 0.2735
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0163 0.0545 0.0505
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0091 0.0196 0.0154
Loa Loa (eye worm) hypothetical protein 0.01 0.0239 0.0239
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0411 0.1752 1
Echinococcus multilocularis Zinc finger, PHD finger 0.0089 0.0186 0.0144
Loa Loa (eye worm) phosphatidylinositol 3 0.015 0.0485 0.0485
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0089 0.0186 0.0144
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0089 0.0186 0.5
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0574 0.2543 0.2511
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0091 0.0196 0.0011
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Echinococcus granulosus mitogen activated protein kinase 11 0.2109 1 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0091 0.0196 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0196 0.1121
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.2109 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.2109 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Entamoeba histolytica hypothetical protein 0.0091 0.0196 0.0069
Toxoplasma gondii non-specific serine/threonine protein kinase 0.01 0.0239 0.1784
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.015 0.0485 0.0305
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0242 0.0929 0.089
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0149 0.0479 0.0299
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0089 0.0186 0.0186
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0182 0.0636 0.2873
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0089 0.0186 0.0572
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Toxoplasma gondii target of rapamycin (TOR), putative 0.015 0.0485 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.015 0.0485 0.0444
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0091 0.0196 0.0154
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0089 0.0186 0.0186
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.015 0.0485 0.1769
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.015 0.0485 0.0444
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.015 0.0485 0.0485
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0411 0.1752 0.1752
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Echinococcus granulosus mitogen activated protein kinase 14 0.2109 1 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0574 0.2543 0.2511
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0196 0.1121
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.015 0.0485 0.0444
Entamoeba histolytica protein kinase rad3, putative 0.0091 0.0196 0.0069
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0242 0.0929 0.089
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Giardia lamblia GTOR 0.015 0.0485 0.315
Echinococcus multilocularis mitogen activated protein kinase 14 0.2109 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0196 0.1121
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0196 0.1121
Echinococcus granulosus expressed protein 0.0412 0.1755 0.172
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0109 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.0059 0.0043 0.0043
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.015 0.0485 0.0444
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0242 0.0929 0.089
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.015 0.0485 0.0305
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0089 0.0186 0.5
Trichomonas vaginalis conserved hypothetical protein 0.01 0.0239 0.1364
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0149 0.0479 0.0479
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Loa Loa (eye worm) hypothetical protein 0.0169 0.0577 0.0577
Toxoplasma gondii FATC domain-containing protein 0.0091 0.0196 0.036
Trypanosoma cruzi hypothetical protein, conserved 0.0684 0.3076 0.3076
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0371 0.1556 0.8746
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.01 0.0239 0.0054
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0089 0.0186 0.106
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0149 0.0479 0.1874
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.015 0.0485 0.191
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.015 0.0485 0.0485
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0411 0.1752 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0149 0.0479 0.1874
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0091 0.0196 0.0154
Leishmania major phosphatidylinositol 3-related kinase, putative 0.015 0.0485 0.0305
Trypanosoma cruzi target of rapamycin kinase 3 0.015 0.0485 0.0485
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.015 0.0485 0.0444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0319 0.1302 0.7431
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0258 0.1008 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0574 0.2543 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.015 0.0485 0.0305
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0411 0.1752 0.1752
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.1969 0.932 0.9317
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.2109 1 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0091 0.0196 0.0069
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0043 0.0243
Echinococcus granulosus serine protein kinase ATM 0.0091 0.0196 0.0154
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Loa Loa (eye worm) phosphatidylinositol 3 0.0109 0.0283 0.0283
Trypanosoma brucei target of rapamycin kinase 3, putative 0.015 0.0485 0.0305
Echinococcus multilocularis mitogen activated protein kinase 14 0.2109 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Loa Loa (eye worm) phosphatidylinositol 3 0.0514 0.225 0.225
Echinococcus multilocularis mitogen activated protein kinase 11 0.2109 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0239 0.1364
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0149 0.0479 0.1746
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.015 0.0485 0.0305
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0196 0.1121
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0411 0.1752 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.015 0.0485 0.0305
Schistosoma mansoni fkbp-rapamycin associated protein 0.0091 0.0196 0.0615
Leishmania major hypothetical protein, conserved 0.0724 0.3272 0.3145
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0089 0.0186 0.0144
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0089 0.0186 0.0186
Entamoeba histolytica hypothetical protein 0.0351 0.1459 0.8126
Loa Loa (eye worm) phosphatidylinositol 3 0.015 0.0485 0.0485
Loa Loa (eye worm) hypothetical protein 0.0242 0.0929 0.0929
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0319 0.1302 0.7431
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0196 0.1121
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1969 0.932 0.9317
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.015 0.0485 0.1769
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0089 0.0186 0.106
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.2109 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0091 0.0196 0.0154
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0089 0.0186 0.0144
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.015 0.0485 0.191
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0091 0.0196 0.0615
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0411 0.1752 0.1717
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0149 0.0479 0.0438
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Echinococcus multilocularis mitogen activated protein kinase 11 0.2109 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.015 0.0485 0.0485
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.015 0.0485 0.0444
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0485 0.2768
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0196 0.1121
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0149 0.0479 0.2735
Leishmania major phosphatidylinositol 3-kinase, putative 0.015 0.0485 0.0305
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0351 0.1459 0.8126
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0089 0.0186 0.0572
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0149 0.0479 0.2735
Echinococcus multilocularis serine protein kinase ATM 0.0091 0.0196 0.0154
Loa Loa (eye worm) hypothetical protein 0.0091 0.0196 0.0196
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.015 0.0485 0.0305

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 uM Effective dose of the compound was tested for its ability to act as B-cell mitogens (mitogenicity); NC indicates not calculated ChEMBL. 7932584
ED50 (functional) NT 0 uM Ability to stimulate the natural killer response in murine in vitro cell assays ChEMBL. 7932584
ED50 (functional) = 15 uM Augment antibody response of B cells to sheep red blood cell (SRBC) challenge (adjuvanticity) ChEMBL. 7932584
ED50 (functional) = 15 uM Augment antibody response of B cells to sheep red blood cell (SRBC) challenge (adjuvanticity) ChEMBL. 7932584
Max response (functional) NT 0 % Percent of maximum response was tested for its ability to stimulate the natural killer response in murine in vitro cell assays ChEMBL. 7932584
Max response (functional) = 82 % Percent of maximum response was tested for its ability to act as B-cell mitogens (mitogenicity) ChEMBL. 7932584
Max response (functional) = 82 % Percent of maximum response was tested to augment the antibody response of B cells to sheep red blood cell challenge ChEMBL. 7932584
Max response (functional) = 82 % Percent of maximum response was tested for its ability to act as B-cell mitogens (mitogenicity) ChEMBL. 7932584
Max response (functional) = 82 % Percent of maximum response was tested to augment the antibody response of B cells to sheep red blood cell challenge ChEMBL. 7932584

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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