Detailed information for compound 342182

Basic information

Technical information
  • TDR Targets ID: 342182
  • Name: [1-hydroxy-2-[3-[(3-methylphenyl)methyl]pyrid in-1-ium-1-yl]-1-phosphonoethyl]phosphonic ac id
  • MW: 388.269 | Formula: C15H20NO7P2+
  • H donors: 5 H acceptors: 7 LogP: -1.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)Cc1ccc[n+](c1)CC(P(=O)(O)O)(P(=O)(O)O)O
  • InChi: 1S/C15H19NO7P2/c1-12-4-2-5-13(8-12)9-14-6-3-7-16(10-14)11-15(17,24(18,19)20)25(21,22)23/h2-8,10,17H,9,11H2,1H3,(H3-,18,19,20,21,22,23)/p+1
  • InChiKey: AJQUNJBCHWSKMF-UHFFFAOYSA-O  


Substructure search Similarity search

Network

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Synonyms

  • [1-hydroxy-2-[3-(m-tolylmethyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid
  • [1-hydroxy-2-[3-(m-tolylmethyl)-1-pyridin-1-iumyl]-1-phosphonoethyl]phosphonic acid
  • [1-hydroxy-2-[3-[(3-methylphenyl)methyl]pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid
  • [1-hydroxy-2-[3-(3-methylbenzyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid
  • [1-hydroxy-2-[3-[(3-methylphenyl)methyl]-1-pyridin-1-iumyl]-1-phosphonoethyl]phosphonic acid

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 PIKK family atypical protein kinase 0.0129 0.0112 0.0024
Entamoeba histolytica glycogen phosphorylase, putative 0.44 1 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.1903 0.4218 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0203 0.0283 0.011
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0416 0.0777 0.0612
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0307 0.0524 0.044
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0124 0.01 0.0012
Onchocerca volvulus Glycogen phosphorylase homolog 0.44 1 0.5
Trypanosoma cruzi target of rapamycin kinase 3 0.0169 0.0205 0.1432
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0209 0.0298 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0354 0.0633 0.0466
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.022 0.0322 0.0249
Schistosoma mansoni glycogen phosphorylase 0.44 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0441 0.0835 0.0743
Trichomonas vaginalis PIKK family atypical protein kinase 0.013 0.0115 0.0027
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0441 0.0835 0.0754
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0156 0.0175 0.0087
Entamoeba histolytica glycogen phosphorylase, putative 0.44 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.1903 0.4218 0.4115
Echinococcus multilocularis Glycosyl transferase, family 35 0.44 1 1
Loa Loa (eye worm) glycogen phosphorylase 0.44 1 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.0163 0.0064
Chlamydia trachomatis glycogen phosphorylase 0.44 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0182 0.0094
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0124 0.01 0.5
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0209 0.0298 0.02
Loa Loa (eye worm) phosphatidylinositol 3 0.0131 0.0116 0.0016
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0124 0.01 0.5
Loa Loa (eye worm) hypothetical protein 0.029 0.0486 0.0389
Trichomonas vaginalis PIKK family atypical protein kinase 0.0129 0.0112 0.0024
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0106 0.0058 0.1952
Trichomonas vaginalis PIKK family atypical protein kinase 0.0209 0.0298 0.0212
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0209 0.0298 0.0126
Entamoeba histolytica glycogen phosphorylase, putative 0.1903 0.4218 0.4115
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0441 0.0835 0.0672
Trichomonas vaginalis PIKK family atypical protein kinase 0.0169 0.0205 0.0118
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0156 0.0175 0.0175
Trichomonas vaginalis PIKK family atypical protein kinase 0.0169 0.0205 0.0118
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0156 0.0175 0.0087
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0819 0.1709 0.1626
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0156 0.0175 0.0087
Schistosoma mansoni glycogen phosphorylase 0.1903 0.4218 0.4218
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0441 0.0835 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0209 0.0298 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0131 0.0116 0.0216
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0169 0.0205 0.5315
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0209 0.0298 1
Giardia lamblia Glycogen phosphorylase 0.44 1 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.029 0.0486 0.0389
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0209 0.0298 0.02
Trichomonas vaginalis PIKK family atypical protein kinase 0.0181 0.0232 0.0145
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0819 0.1709 0.1626
Echinococcus granulosus Glycosyl transferase family 35 0.44 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0145 0.0148 0.006
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0441 0.0835 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0209 0.0298 0.2695
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0209 0.0298 0.0298
Schistosoma mansoni glycogen phosphorylase 0.44 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.013 0.0115 0.0027
Toxoplasma gondii target of rapamycin (TOR), putative 0.0159 0.0182 1
Echinococcus granulosus glycogen phosphorylase 0.44 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0124 0.01 0.3358
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 0.01 0.0012
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.029 0.0486 0.0389
Trichomonas vaginalis PIKK family atypical protein kinase 0.0209 0.0298 0.0212
Echinococcus multilocularis glycogen phosphorylase 0.44 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0169 0.0205 0.6888
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0441 0.0835 0.0754
Giardia lamblia Farnesyl diphosphate synthase 0.0124 0.01 0.0025
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.1903 0.4218 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0156 0.0175 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0182 0.0094
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0209 0.0298 0.0126
Giardia lamblia GTOR 0.0209 0.0298 0.0225
Trichomonas vaginalis PIKK family atypical protein kinase 0.013 0.0115 0.0027
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0307 0.0524 0.044
Echinococcus multilocularis glycogen phosphorylase 0.44 1 1
Entamoeba histolytica glycogenphosphorylase, putative 0.1903 0.4218 0.4115
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0156 0.0175 0.5862
Trichomonas vaginalis glycogen phosphorylase, putative 0.44 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0169 0.0205 0.0118
Echinococcus granulosus glycogen phosphorylase 0.44 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0182 0.0094
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0209 0.0298 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0156 0.0175 0.0075
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0094 0.0032 0.1073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0169 0.0205 0.0118
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.029 0.0486 0.0389
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0819 0.1709 0.1709
Loa Loa (eye worm) phosphatidylinositol 3 0.0731 0.1507 0.1421
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0182 0.0094
Trichomonas vaginalis PIKK family atypical protein kinase 0.0169 0.0205 0.0118
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0209 0.0298 0.2695
Trichomonas vaginalis PIKK family atypical protein kinase 0.0209 0.0298 0.0212
Loa Loa (eye worm) phosphatidylinositol 3 0.0209 0.0298 0.02
Trichomonas vaginalis glycogen phosphorylase, putative 0.44 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 0.01 0.0012
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0182 0.0094
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0441 0.0835 0.0754
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0182 0.0094
Trichomonas vaginalis PIKK family atypical protein kinase 0.014 0.0138 0.0051
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0209 0.0298 0.02
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0124 0.01 0.01
Entamoeba histolytica hypothetical protein 0.0354 0.0633 0.0466
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0182 0.0094
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0378 0.0688 0.0593

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -3.52 Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
IC50 (binding) = 78 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IC50 (binding) = 78 uM Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli ChEMBL. 16162013
IC50 (binding) >= 300 uM Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
IC50 (binding) >= 300 uM Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
IC50 (functional) = 889 uM Cytotoxicity to Dictyostelium discoideum ChEMBL. 16392806
IC50 (functional) = 889 uM Cytotoxicity to Dictyostelium discoideum ChEMBL. 16392806
LD50 (functional) = 728 uM Cytotoxicity in human nasopharyngeal carcinoma KB cell line ChEMBL. 16392806
LD50 (functional) = 728 uM Cytotoxicity in human nasopharyngeal carcinoma KB cell line ChEMBL. 16392806
Log IC50 (binding) = 3.52 Inhibitory activity against Trypanosoma cruzi hexokinase ChEMBL. 16392806
Ratio LD50/IC50 (functional) <= 2.4 Therapeutic index TI=LD50(KB)/IC50(TcHK) ChEMBL. 16392806

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

2 literature references were collected for this gene.

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