Detailed information for compound 255330

Basic information

Technical information
  • TDR Targets ID: 255330
  • Name: [2,4-dimethyl-5-(phosphonomethyl)phenyl]methy lphosphonic acid
  • MW: 294.178 | Formula: C10H16O6P2
  • H donors: 4 H acceptors: 6 LogP: -1.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)c(cc1CP(=O)(O)O)CP(=O)(O)O
  • InChi: 1S/C10H16O6P2/c1-7-3-8(2)10(6-18(14,15)16)4-9(7)5-17(11,12)13/h3-4H,5-6H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
  • InChiKey: XUDYDFOROHLURO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2,4-dimethyl-5-(phosphonomethyl)benzyl]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
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0316 0.096 0.096
Brugia malayi prolyl oligopeptidase family protein 0.036 0.1114 0.1114
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0473 0.151 0.1475
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0053 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.0316 0.096 0.0954
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0053 0.004 0.042
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0053 0.0041 0.0041
Echinococcus granulosus prolyl endopeptidase 0.2898 1 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.1161 0.3917 0.3893
Toxoplasma gondii prolyl endopeptidase 0.2898 1 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0053 0.0041 0.0041
Trypanosoma cruzi prolyl endopeptidase 0.2898 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.2898 1 1
Echinococcus multilocularis prolyl endopeptidase 0.2898 1 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.2898 1 1
Echinococcus multilocularis tar DNA binding protein 0.0074 0.0111 0.0111
Brugia malayi RNA binding protein 0.0074 0.0111 0.0111
Plasmodium vivax hypothetical protein, conserved 0.0316 0.096 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.2898 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0473 0.151 0.151
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.2898 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.1161 0.3917 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.036 0.1114 0.1078
Trypanosoma brucei prolyl oligopeptidase, putative 0.1161 0.3917 0.3893
Trypanosoma cruzi hypothetical protein, conserved 0.0316 0.096 0.0924
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0473 0.151 0.151
Entamoeba histolytica prolyl oligopeptidase family protein 0.0316 0.096 1
Schistosoma mansoni immunophilin 0.0053 0.004 0.004
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.0111 0.0104
Trypanosoma brucei prolyl endopeptidase 0.2898 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.036 0.1114 0.1078
Schistosoma mansoni immunophilin 0.0046 0.0015 0.0015
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0316 0.096 0.096
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0111 0.0111
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.036 0.1114 0.1078
Echinococcus multilocularis fk506 binding protein 0.0053 0.004 0.004
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0053 0.004 0.004
Trichomonas vaginalis conserved hypothetical protein 0.0316 0.096 1
Brugia malayi TAR-binding protein 0.0074 0.0111 0.0111
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0111 0.0111
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0053 0.004 0.0033
Loa Loa (eye worm) prolyl oligopeptidase 0.0316 0.096 0.0954
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.1161 0.3917 0.3893
Loa Loa (eye worm) subtilase 0.027 0.0797 0.0791
Loa Loa (eye worm) FKBP5 protein 0.0053 0.004 0.0033
Loa Loa (eye worm) hypothetical protein 0.0316 0.096 0.0954
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0101 0.0207 0.0207
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0053 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0046 0.0015 0.0008
Echinococcus granulosus acylamino acid releasing enzyme 0.0316 0.096 0.096
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.1161 0.3917 0.3893
Brugia malayi prolyl oligopeptidase family protein 0.0316 0.096 0.096
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.1161 0.3917 0.3893
Entamoeba histolytica prolyl oligopeptidase family protein 0.0316 0.096 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0316 0.096 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0053 0.0041 0.0041
Plasmodium falciparum peptidase, putative 0.0316 0.096 1
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.0111 0.0111
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0053 0.0041 0.0041
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0111 0.0111
Schistosoma mansoni hypothetical protein 0.0053 0.0041 0.0041
Loa Loa (eye worm) RNA binding protein 0.0074 0.0111 0.0104
Loa Loa (eye worm) hypothetical protein 0.0053 0.0041 0.0034
Brugia malayi ecdysteroid receptor 0.0261 0.0769 0.0769
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.027 0.0797 0.0797
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0053 0.004 0.004
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0316 0.096 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0111 0.0111
Schistosoma mansoni inhibitor of apoptosis protein 0.0053 0.0041 0.0041
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.1161 0.3917 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0053 0.004 0.004
Echinococcus granulosus tar DNA binding protein 0.0074 0.0111 0.0111
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0053 0.004 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.036 0.1114 0.017
Trypanosoma brucei oligopeptidase b 0.1161 0.3917 0.3893
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0111 0.0111
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0316 0.096 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.036 0.1114 0.1114
Loa Loa (eye worm) prolyl oligopeptidase 0.0473 0.151 0.1504
Loa Loa (eye worm) hypothetical protein 0.0261 0.0769 0.0762
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0046 0.0015 0.0015
Schistosoma mansoni immunophilin 0.0053 0.004 0.004
Trypanosoma cruzi hypothetical protein, conserved 0.0316 0.096 0.0924
Entamoeba histolytica hypothetical protein, conserved 0.0316 0.096 1
Brugia malayi prolyl oligopeptidase family protein 0.0316 0.096 0.096
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0316 0.096 1
Loa Loa (eye worm) TAR-binding protein 0.0074 0.0111 0.0104
Echinococcus multilocularis inhibitor of apoptosis protein 0.0053 0.0041 0.0041
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0053 0.0041 0.0041
Brugia malayi Subtilase family protein 0.027 0.0797 0.0797
Loa Loa (eye worm) hypothetical protein 0.0053 0.0041 0.0034
Trypanosoma cruzi oligopeptidase b 0.1161 0.3917 0.3893
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.036 0.1114 0.1078
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.036 0.1114 0.1114
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.036 0.1114 0.1078
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0316 0.096 1
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0101 0.0207 0.0207
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0053 0.004 0.042
Loa Loa (eye worm) hypothetical protein 0.2898 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.036 0.1114 0.1114
Onchocerca volvulus Bile acid receptor homolog 0.0261 0.0769 0.0731
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0316 0.096 0.0924
Trypanosoma cruzi oligopeptidase b 0.1161 0.3917 0.3893
Brugia malayi prolyl oligopeptidase family protein 0.0473 0.151 0.151
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0053 0.004 0.004
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0473 0.151 0.151
Brugia malayi hypothetical protein 0.0044 0.0007 0.0007
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0053 0.004 0.004
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.2582 0.8893 1
Leishmania major oligopeptidase b 0.1161 0.3917 0.3893
Giardia lamblia Alanyl dipeptidyl peptidase 0.0316 0.096 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0046 0.0015 0.0015
Echinococcus multilocularis acylamino acid releasing enzyme 0.0316 0.096 0.096
Entamoeba histolytica prolyl oligopeptidase family protein 0.0316 0.096 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 73 uM Inhibitory activity against 3-phosphoglycerate kinase. ChEMBL. 9871609
IC50 (binding) = 73 uM Inhibitory activity against 3-phosphoglycerate kinase. ChEMBL. 9871609
pKa3 = 7.24 Dissocation constant (pKa3) ChEMBL. 9871609
pKa4 = 7.78 Dissocation constant (pKa4) ChEMBL. 9871609

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.