Detailed information for compound 513752
Basic information
Technical information
- TDR Targets ID: 513752
- Name: [4-[hydroxy(methyl)amino]-4-oxobutyl]phosphon ic acid
- MW: 197.126 | Formula: C5H12NO5P
-
H donors: 3
H acceptors: 5
LogP: -2.3
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N(O)C)CCCP(=O)(O)O
- InChi: 1S/C5H12NO5P/c1-6(8)5(7)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
- InChiKey: OXDGJHZVDJQJCC-UHFFFAOYSA-N
Network
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Synonyms
- [4-[hydroxy(methyl)amino]-4-oxo-butyl]phosphonic acid
- [4-[hydroxy(methyl)amino]-4-keto-butyl]phosphonic acid
- [4-(hydroxy-methylamino)-4-oxobutyl]phosphonic acid
- [4-(hydroxy-methyl-amino)-4-oxo-butyl]phosphonic acid
- [4-(hydroxy-methyl-amino)-4-keto-butyl]phosphonic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Escherichia coli | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | Starlite/ChEMBL | References |
| Mycobacterium tuberculosis | Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras | References | |
| Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155) | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 410 nM | Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as substrate preincubated for 2 mins with substrate before compound addition | ChEMBL. | 22405649 |
| IC50 (binding) | = 0.097 uM | Inhibition of Escherichia coli DXR | ChEMBL. | 18158249 |
| IC50 (binding) | = 0.159 uM | Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation by spectrophotometric analysis | ChEMBL. | 25781377 |
| IC50 (functional) | = 0.98 uM | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythrocytes after 48 hrs | ChEMBL. | 18158249 |
| IC50 (functional) | = 0.98 uM | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythrocytes after 48 hrs | ChEMBL. | 18158249 |
| IC50 (binding) | = 1.15 uM | Inhibition of recombinant Escherichia coli Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation preincubated for 5 mins with NADPH followed by substrate addition by spectrophotometric analysis | ChEMBL. | 25781377 |
| MIC50 (functional) | = 0.26 uM | Schizontocidal activity against Plasmodium falciparum K1 infected in human RBC after 72 hrs by Malstat reagent-based spectrophotometric analysis | ChEMBL. | 25781377 |
| MIC50 (functional) | = 15.6 uM | Antibacterial activity against Escherichia coli ATCC 25922 by two-fold broth microdilution method | ChEMBL. | 25781377 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18158249 |
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: CHEMBL258981
- PubChem: 9794471
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.