Detailed information for compound 1379369
Basic information
Technical information
- TDR Targets ID: 1379369
- Name: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl ]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
- MW: 322.403 | Formula: C16H26N4O3
-
H donors: 1
H acceptors: 3
LogP: 0.55
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)Cc1ccon1
- InChi: 1S/C16H26N4O3/c1-16(2,3)11-20-7-6-17-15(22)13(20)9-14(21)19(4)10-12-5-8-23-18-12/h5,8,13H,6-7,9-11H2,1-4H3,(H,17,22)
- InChiKey: MLQNAOVBWCCFGU-UHFFFAOYSA-N
Network
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Synonyms
- 2-[1-(2,2-dimethylpropyl)-3-oxo-piperazin-2-yl]-N-(isoxazol-3-ylmethyl)-N-methyl-acetamide
- 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide
- N-(isoxazol-3-ylmethyl)-2-(3-keto-1-neopentyl-piperazin-2-yl)-N-methyl-acetamide
- 2-[1-(2,2-dimethylpropyl)-3-oxo-piperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)ethanamide
- 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(isoxazol-3-ylmethyl)-N-methylacetamide
- MLS000773225
- SMR000317949
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Giardia intestinalis | Putative fructose-1,6-bisphosphate aldolase | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Mycobacterium ulcerans | fructose-bisphosphate aldolase | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 361 aa | 26.9 % |
| Mycobacterium leprae | Probable fructose bisphosphate aldolase Fba | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 361 aa | 25.8 % |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 361 aa | 25.5 % |
| Candida albicans | fructose-bisphosphate aldolase | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 358 aa | 22.6 % |
| Candida albicans | fructose-bisphosphate aldolase | Putative fructose-1,6-bisphosphate aldolase | 323 aa | 358 aa | 22.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0135 | 0.3071 | 1 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0065 | 0.0845 | 0.5 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0135 | 0.3071 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0135 | 0.3071 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0065 | 0.0845 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0135 | 0.3071 | 1 |
| Mycobacterium leprae | Probable fructose bisphosphate aldolase Fba | 0.0172 | 0.4257 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0135 | 0.3071 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0065 | 0.0845 | 0.2751 |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | 0.0172 | 0.4257 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0135 | 0.3071 | 1 |
| Mycobacterium ulcerans | fructose-bisphosphate aldolase | 0.0172 | 0.4257 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0065 | 0.0845 | 0.2751 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0135 | 0.3071 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0135 | 0.3071 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0135 | 0.3071 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0065 | 0.0845 | 0.2751 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0135 | 0.3071 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0135 | 0.3071 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 0.5 |
| Brugia malayi | RNA binding protein | 0.0135 | 0.3071 | 1 |
| Treponema pallidum | fructose-bisphosphate aldolase | 0.0353 | 1 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0135 | 0.3071 | 1 |
| Giardia lamblia | Fructose-bisphosphate aldolase | 0.0353 | 1 | 0.5 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0065 | 0.0845 | 0.2751 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 5.0119 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.0919 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
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: CHEMBL1511668
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.