Detailed information for compound 231501

Basic information

Technical information
  • TDR Targets ID: 231501
  • Name: 2-[(3-hydroxyphenyl)methyl]-3-phosphonopropan oic acid
  • MW: 260.18 | Formula: C10H13O6P
  • H donors: 4 H acceptors: 6 LogP: -0.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(CP(=O)(O)O)Cc1cccc(c1)O
  • InChi: 1S/C10H13O6P/c11-9-3-1-2-7(5-9)4-8(10(12)13)6-17(14,15)16/h1-3,5,8,11H,4,6H2,(H,12,13)(H2,14,15,16)
  • InChiKey: HIMJXLQMQZPAMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3-hydroxyphenyl)methyl]-3-phosphono-propanoic acid
  • 2-(3-hydroxybenzyl)-3-phosphono-propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate carboxypeptidase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to transferrin receptor Get druggable targets OG5_128101 All targets in OG5_128101
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 Get druggable targets OG5_128101 All targets in OG5_128101
Schistosoma japonicum ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Schistosoma mansoni NAALADASE L peptidase (M28 family) Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans similar to secretory protein Ssp134p Glutamate carboxypeptidase II   752 aa 717 aa 23.4 %
Candida albicans similar to secretory protein Ssp134p Glutamate carboxypeptidase II   752 aa 717 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1024 0.8429
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0172 0.043
Chlamydia trachomatis DNA gyrase subunit B 0.0126 0.2971 0.4625
Brugia malayi nicalin 0.0011 0.0053 0.0387
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0126 0.2971 0.4585
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0262 0.6417 1
Chlamydia trachomatis DNA gyrase subunit B 0.0083 0.1872 0.291
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0011 0.0053 0.0053
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1024 0.8429
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.01 0.2313 1
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0009 0.0006 0.0016
Schistosoma mansoni nicalin (M28 family) 0.0011 0.0053 0.0047
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0011 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0404 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0262 0.6417 1
Schistosoma mansoni cpg binding protein 0.003 0.0537 0.0531
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0262 0.6417 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0126 0.2971 0.4625
Schistosoma mansoni Fxna peptidase (M28 family) 0.0011 0.0053 0.0047
Onchocerca volvulus Fxna peptidase homolog 0.0011 0.0053 0.0387
Plasmodium falciparum DNA gyrase subunit A 0.0262 0.6417 1
Echinococcus granulosus cpg binding protein 0.003 0.0537 0.0537
Onchocerca volvulus Fxna peptidase homolog 0.0011 0.0053 0.0387
Mycobacterium ulcerans DNA gyrase subunit A 0.0262 0.6417 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0057 0.1213 1
Plasmodium falciparum DNA topoisomerase 2 0.0057 0.1213 0.1883
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0172 0.1374
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0015 0.0154 0.0158
Leishmania major mitochondrial DNA topoisomerase II 0.01 0.2313 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0057 0.1213 1
Chlamydia trachomatis DNA gyrase subunit A 0.0262 0.6417 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0057 0.1213 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.063 0.5164
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0172 0.1374
Loa Loa (eye worm) TOPoisomerase family member 0.0057 0.1213 0.3028
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.13 0.1295
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0011 0.0053 0.0387
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0172 0.0172
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0053 0.0387
Onchocerca volvulus Fxna peptidase homolog 0.0011 0.0053 0.0387
Schistosoma mansoni hypothetical protein 0.0016 0.0172 0.0166
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0057 0.1213 0.1213
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0009 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0027 0.0467 0.1166
Loa Loa (eye worm) hypothetical protein 0.0016 0.0172 0.043
Loa Loa (eye worm) hypothetical protein 0.0011 0.0053 0.0132
Plasmodium vivax DNA topoisomerase II, putative 0.0057 0.1213 0.1883
Onchocerca volvulus 0.0011 0.0053 0.0387
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0011 0.0053 0.0047
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0009 0.0006 0.0006
Plasmodium vivax DNA gyrase subunit A, putative 0.0262 0.6417 1
Schistosoma mansoni cpg binding protein 0.003 0.0537 0.0531
Echinococcus multilocularis cpg binding protein 0.003 0.0537 0.0537
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0043 0.0877 0.2966
Mycobacterium ulcerans hypothetical protein 0.0011 0.0053 0.0073
Brugia malayi CXXC zinc finger family protein 0.0028 0.0496 0.4055
Giardia lamblia DNA topoisomerase II 0.0053 0.1113 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.2483 0.2478
Onchocerca volvulus 0.0028 0.0496 0.4055
Mycobacterium ulcerans DNA gyrase subunit B 0.0126 0.2971 0.4625
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.1138 0.1765
Schistosoma mansoni cpg binding protein 0.0028 0.0496 0.049
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0496 0.1237
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0057 0.1213 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2584 0.6449
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0125 0.2942 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0057 0.1213 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.063 0.1571
Echinococcus multilocularis dnaJ subfamily B 0.0404 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0296 0.0738
Brugia malayi Probable DNA topoisomerase II 0.0057 0.1213 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0172 0.0172
Onchocerca volvulus Glutaminyl cyclase homolog 0.0011 0.0053 0.0387
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0011 0.0053 0.0053
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0048 0.0985 0.4244
Leishmania major glutaminyl cyclase, putative 0.0011 0.0053 0.0203
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0126 0.2971 0.4625
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0262 0.6417 1
Leishmania major hypothetical protein, conserved 0.0011 0.0053 0.0203
Loa Loa (eye worm) hypothetical protein 0.0049 0.1024 0.2555
Loa Loa (eye worm) hypothetical protein 0.0027 0.0467 0.1166
Leishmania major DNA topoisomerase ii 0.0048 0.0985 0.4244
Schistosoma mansoni hypothetical protein 0.0016 0.0172 0.0166
Schistosoma mansoni DNA topoisomerase II 0.0057 0.1213 0.1208
Toxoplasma gondii hypothetical protein 0.0011 0.0053 0.0073
Loa Loa (eye worm) hypothetical protein 0.002 0.0296 0.0738
Trypanosoma cruzi DNA topoisomerase II, putative 0.0048 0.0985 0.4244
Toxoplasma gondii peptidase, M28 family protein 0.0011 0.0053 0.0073
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0073 0.1623 0.2523
Plasmodium vivax DNA gyrase subunit B, putative 0.0126 0.2971 0.4625
Loa Loa (eye worm) hypothetical protein 0.0011 0.0053 0.0132
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1024 0.2555
Trichomonas vaginalis DNA topoisomerase II, putative 0.0057 0.1213 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0011 0.0053 0.0053
Trypanosoma cruzi glutaminyl cyclase, putative 0.0011 0.0053 0.0203
Echinococcus multilocularis GPCR, family 2 0.0016 0.0172 0.0172
Chlamydia trachomatis DNA gyrase subunit A 0.0027 0.0467 0.0719
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0009 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0011 0.0053 0.0132
Trypanosoma cruzi DNA topoisomerase II, putative 0.0048 0.0985 0.4244
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0172 0.0172
Trypanosoma brucei DNA topoisomerase ii 0.01 0.2313 1
Plasmodium falciparum DNA gyrase subunit B 0.0126 0.2971 0.4625
Brugia malayi FXNA 0.0011 0.0053 0.0387
Trypanosoma brucei glutaminyl cyclase, putative 0.0011 0.0053 0.0203
Echinococcus multilocularis rho GTPase activating protein 20 0.0009 0.0006 0.0006
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0053 0.0387
Toxoplasma gondii DNA topoisomerase 2, putative 0.0057 0.1213 0.1883
Schistosoma mansoni hypothetical protein 0.0034 0.063 0.0624
Schistosoma mansoni hypothetical protein 0.0016 0.0172 0.0166
Brugia malayi Peptidase family M28 containing protein 0.0011 0.0053 0.0387
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.3906 0.3906
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0015 0.0154 0.023
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0011 0.0053 0.0053
Schistosoma mansoni hypothetical protein 0.0016 0.0172 0.0166
Brugia malayi leucyl aminopeptidase 0.0011 0.0053 0.0387
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0057 0.1213 1
Loa Loa (eye worm) DNA topoisomerase III 0.0009 0.0006 0.0016
Loa Loa (eye worm) hypothetical protein 0.0152 0.3631 0.9062
Trypanosoma cruzi glutaminyl cyclase, putative 0.0011 0.0053 0.0203
Loa Loa (eye worm) hypothetical protein 0.0167 0.4007 1
Loa Loa (eye worm) leucyl aminopeptidase 0.0011 0.0053 0.0132
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0011 0.0053 0.0053
Echinococcus granulosus GPCR family 2 0.0016 0.0172 0.0172
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0048 0.0985 0.4244
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.01 0.2313 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0172 0.0172
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0057 0.1213 0.1213
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0053 0.0387
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0011 0.0053 0.0047

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 508 nM Inhibitory concentration against rat brain NAALADase (Folate hydrolase) ChEMBL. 11708918
IC50 (binding) = 508 nM Inhibitory concentration against rat brain NAALADase (Folate hydrolase) ChEMBL. 11708918

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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