Detailed information for compound 513552
Basic information
Technical information
- TDR Targets ID: 513552
- Name: [1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-ph osphonoethyl]phosphonic acid
- MW: 450.316 | Formula: C20H20O8P2
-
H donors: 5
H acceptors: 7
LogP: 0.89
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: OP(=O)(C(P(=O)(O)O)(COc1cccc(c1)c1cccc(c1)c1ccccc1)O)O
- InChi: 1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
- InChiKey: NWIARQRYIRVYCM-UHFFFAOYSA-N
Network
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Synonyms
- [1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphono-ethyl]phosphonic acid
- B76
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Saccharomyces cerevisiae | farnesyltranstransferase | Starlite/ChEMBL | References |
| Homo sapiens | geranylgeranyl diphosphate synthase 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | geranylgeranyl pyrophosphate synthase, putative | geranylgeranyl diphosphate synthase 1 | 300 aa | 317 aa | 21.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | polyprenyl synthase, putative | 0.0255 | 0.5 | 0.5 |
| Trypanosoma cruzi | polyprenyl synthase, putative | 0.0255 | 0.5 | 0.5 |
| Echinococcus multilocularis | geranylgeranyl pyrophosphate synthase | 0.0255 | 0.5 | 0.5 |
| Echinococcus granulosus | geranylgeranyl pyrophosphate synthase | 0.0255 | 0.5 | 0.5 |
| Trypanosoma cruzi | polyprenyl synthase, putative | 0.0255 | 0.5 | 0.5 |
| Schistosoma mansoni | geranylgeranyl pyrophosphate synthase | 0.0255 | 0.5 | 0.5 |
| Loa Loa (eye worm) | geranylgeranyl pyrophosphate synthetase | 0.0255 | 0.5 | 0.5 |
| Treponema pallidum | octaprenyl-diphosphate synthase | 0.0255 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5.4 | Inhibition of human recombinant geranylgeranyl diphosphate synthase | ChEMBL. | 18800762 |
| IC50 (binding) | = 0.075 uM | Inhibition of Escherichia coli OPPS | ChEMBL. | 17535895 |
| IC50 (binding) | = 0.14 uM | Inhibition of Saccharomyces cerevisiae GGPPS | ChEMBL. | 17535895 |
| IC50 (binding) | = 0.14 uM | Inhibition of Saccharomyces cerevisiae GGPPS | ChEMBL. | 17535895 |
| IC50 (binding) | = 1.3 uM | Inhibition of Escherichia coli UPPS | ChEMBL. | 17535895 |
| IC50 (binding) | = 4.07 uM | Inhibition of human recombinant geranylgeranyl diphosphate synthase | ChEMBL. | 18800762 |
| IC50 (binding) | = 4.1 uM | Inhibition of human GGPPS | ChEMBL. | 17535895 |
| IC50 (binding) | = 4.1 uM | Inhibition of human GGPPS | ChEMBL. | 17535895 |
| IC50 (binding) | = 360 uM | Inhibition of Sulfolobus solfataricus HPPS | ChEMBL. | 17535895 |
| Ki (binding) | = 0.06 uM | Binding affinity to Saccharomyces cerevisiae GGPPS | ChEMBL. | 17535895 |
| Ki (binding) | = 0.06 uM | Binding affinity to Saccharomyces cerevisiae GGPPS | ChEMBL. | 17535895 |
| Ki (binding) | = 0.11 uM | Binding affinity to human GGPPS | ChEMBL. | 17535895 |
| Ki (binding) | = 0.11 uM | Binding affinity to human GGPPS | ChEMBL. | 17535895 |
| Log IC50 (binding) | = 5.9 | Inhibition of Escherichia coli UPPS | ChEMBL. | 17535895 |
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.
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: CHEMBL260880
- PubChem: 16122556
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.