TDR Targets

Basic information

Technical information

TDR Targets ID: 343537
Name: [2-[4-(4-fluorophenyl)phenyl]-1-hydroxy-1-pho sphonoethyl]phosphonic acid
MW: 376.211 | Formula: C14H15FO7P2
H donors: 5 H acceptors: 7 LogP: -0.35 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1ccc(cc1)CC(P(=O)(O)O)(P(=O)(O)O)O
InChi: 1S/C14H15FO7P2/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16,23(17,18)19)24(20,21)22/h1-8,16H,9H2,(H2,17,18,19)(H2,20,21,22)
InChiKey: DBRHFSLEKAVLDW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

[2-[4-(4-fluorophenyl)phenyl]-1-hydroxy-1-phosphono-ethyl]phosphonic acid
AIDS-257716
AIDS257716
Phosphonic acid, [2-(4'-fluoro-[1,1'-biphenyl]-4-yl)-1-hydroxyethylidene]bis-

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	acetylcholinesterase 1	0.1106	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0187	0.1151	0.5
Brugia malayi	Carboxylesterase family protein	0.0187	0.1151	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0187	0.1151	0.1151
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0187	0.1151	0.1151
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0187	0.1151	0.1151
Echinococcus granulosus	neuroligin	0.0187	0.1151	0.1151
Schistosoma mansoni	acetylcholinesterase	0.0187	0.1151	0.1151
Brugia malayi	Carboxylesterase family protein	0.1106	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0187	0.1151	0.5
Onchocerca volvulus		0.022	0.1472	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0187	0.1151	0.1151
Schistosoma mansoni	BC026374 protein (S09 family)	0.0187	0.1151	0.1151
Schistosoma mansoni	choline o-acyltransferase	0.0183	0.111	0.111
Loa Loa (eye worm)	carboxylesterase	0.0187	0.1151	0.1151
Brugia malayi	Carboxylesterase family protein	0.0187	0.1151	0.1151
Echinococcus granulosus	para nitrobenzyl esterase	0.0187	0.1151	0.1151
Brugia malayi	Carboxylesterase family protein	0.0187	0.1151	0.1151
Loa Loa (eye worm)	choline O-acetyltransferase	0.0183	0.111	0.111
Echinococcus multilocularis	neuroligin	0.0187	0.1151	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0187	0.1151	0.1151
Echinococcus granulosus	acetylcholinesterase	0.1106	1	1
Loa Loa (eye worm)	hypothetical protein	0.1106	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0187	0.1151	0.5
Echinococcus multilocularis	acetylcholinesterase	0.1106	1	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.1151	0.1151
Schistosoma mansoni	gliotactin	0.0187	0.1151	0.1151
Brugia malayi	hypothetical protein	0.0187	0.1151	0.1151
Echinococcus multilocularis	acetylcholinesterase	0.1106	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1106	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0187	0.1151	0.5
Loa Loa (eye worm)	carboxylesterase	0.0187	0.1151	0.1151
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.022	0.1472	0.1472
Loa Loa (eye worm)	hypothetical protein	0.0189	0.1173	0.1173
Echinococcus granulosus	carboxylesterase 5A	0.1106	1	1
Onchocerca volvulus		0.0187	0.1151	0.7816
Onchocerca volvulus		0.022	0.1472	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.1151	0.1151
Echinococcus granulosus	acetylcholinesterase	0.1106	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0187	0.1151	0.1151
Brugia malayi	Choline O-acetyltransferase	0.0183	0.111	0.111
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0187	0.1151	0.1151
Trichomonas vaginalis	spcc417.12 protein, putative	0.0187	0.1151	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0187	0.1151	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.1151	0.1151
Onchocerca volvulus		0.0187	0.1151	0.7816
Brugia malayi	Cation transporter family protein	0.022	0.1472	0.1472
Echinococcus granulosus	choline O acetyltransferase	0.0183	0.111	0.111
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0187	0.1151	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0183	0.111	0.111
Brugia malayi	Carboxylesterase family protein	0.0187	0.1151	0.1151
Loa Loa (eye worm)	carboxylesterase	0.1106	1	1
Echinococcus multilocularis	choline O acetyltransferase	0.0183	0.111	0.111
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.022	0.1472	0.1472
Echinococcus multilocularis	para nitrobenzyl esterase	0.0187	0.1151	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0187	0.1151	0.1151
Onchocerca volvulus		0.0187	0.1151	0.7816
Echinococcus granulosus	BC026374 protein S09 family	0.0187	0.1151	0.1151
Echinococcus multilocularis	carboxylesterase 5A	0.1106	1	1
Onchocerca volvulus		0.0187	0.1151	0.7816
Loa Loa (eye worm)	hypothetical protein	0.0187	0.1151	0.1151
Loa Loa (eye worm)	hypothetical protein	0.022	0.1472	0.1472
Loa Loa (eye worm)	hypothetical protein	0.022	0.1472	0.1472
Onchocerca volvulus		0.022	0.1472	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0187	0.1151	0.1151
Loa Loa (eye worm)	hypothetical protein	0.1106	1	1
Onchocerca volvulus		0.0187	0.1151	0.7816
Brugia malayi	Choline O-acetyltransferase	0.0183	0.111	0.111

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 191.7 uM	Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli	ChEMBL.	16162013
IC50 (binding)	= 191.7 uM	Inhibition of recombinant trypanosoma brucei soluble vacuolar pyrophosphatase expressed in escherichia coli	ChEMBL.	16162013
IC50 (ADMET)	> 300 uM	Toxicity against human MCF7 cells assessed as growth inhibition by broth microdilution method	ChEMBL.	18789701
IC50 (ADMET)	> 300 uM	Toxicity against human SF268 cells assessed as growth inhibition by broth microdilution method	ChEMBL.	18789701
IC50 (ADMET)	> 300 uM	Toxicity against human NCI-H460 cells assessed as growth inhibition by broth microdilution method	ChEMBL.	18789701

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

ChEMBL: CHEMBL194302
PubChem: 5277491

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.

Detailed information for compound 343537