Detailed information for compound 48646

Basic information

Technical information
  • TDR Targets ID: 48646
  • Name: [2-(3,4-dichlorophenyl)-1-hydroxy-1-phosphono ethyl]phosphonic acid
  • MW: 351.014 | Formula: C8H10Cl2O7P2
  • H donors: 5 H acceptors: 7 LogP: -0.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1Cl)CC(P(=O)(O)O)(P(=O)(O)O)O
  • InChi: 1S/C8H10Cl2O7P2/c9-6-2-1-5(3-7(6)10)4-8(11,18(12,13)14)19(15,16)17/h1-3,11H,4H2,(H2,12,13,14)(H2,15,16,17)
  • InChiKey: PLCHIKRJFFNZDC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(3,4-dichlorophenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid
  • Phosphonic acid, [2-(3,4-dichlorophenyl)-1-hydroxyethylidene]bis-
  • AIDS-257704
  • AIDS257704

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0151 0.914 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0151 0.914 0.5
Brugia malayi Protein kinase domain containing protein 0.0151 0.914 0.5
Trypanosoma brucei RNA helicase, putative 0.0125 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 0.914 0.5
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0151 0.914 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 0.914 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 uM Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mn2+ ChEMBL. 24378711
IC50 (binding) = 4.5 uM Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in Escherichia coli BL21(DE3) using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+ ChEMBL. 24378711
IC50 (binding) = 5 uM Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+ ChEMBL. 24378711
IC50 (binding) = 23 uM Tested for the inhibitory activity against recombinant bovine brain myo-inositol monophosphatase ChEMBL. No reference
IC50 (binding) = 23 uM Tested for the inhibitory activity against recombinant bovine brain myo-inositol monophosphatase ChEMBL. No reference
IC50 (binding) = 35 uM Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+ ChEMBL. 24378711
IC50 (binding) = 44 uM Inhibition of human FPPS ChEMBL. 18789701
IC50 (binding) = 45 uM Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mg2+ ChEMBL. 24378711
IC50 (binding) = 150 uM Displacement of [32P]-labeled U5B/U5A DNA from HIV-1 integrase expressed in Escherichia coli in presence of Mg2+ ChEMBL. 24378711
IC50 (ADMET) = 208 uM Toxicity against human SF268 cells assessed as growth inhibition by broth microdilution method ChEMBL. 18789701
IC50 (ADMET) = 213 uM Toxicity against human MCF7 cells assessed as growth inhibition by broth microdilution method ChEMBL. 18789701
IC50 (ADMET) = 241 uM Toxicity against human NCI-H460 cells assessed as growth inhibition by broth microdilution method ChEMBL. 18789701
IC50 (binding) > 250 uM Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in Escherichia coli BL21(DE3) using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+ ChEMBL. 24378711
IC50 (binding) > 500 uM Displacement of [32P]-labeled U5B/U5A DNA from HIV-1 integrase expressed in Escherichia coli in presence of Mn2+ ChEMBL. 24378711
Ki (binding) = 4.4 uM Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate after 1 hr by double-reciprocal plot analysis in presence of Mn2+ ChEMBL. 24378711
Ki (binding) = 38 uM Competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate after 1 hr by double-reciprocal plot analysis in presence of Mg2+ ChEMBL. 24378711

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.