Detailed information for compound 1280406
Basic information
Technical information
- TDR Targets ID: 1280406
- Name: N-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)- 5-oxopyrrolidine-3-carboxamide
- MW: 354.357 | Formula: C19H18N2O5
-
H donors: 1
H acceptors: 2
LogP: 1.61
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccccc1N1CC(CC1=O)C(=O)Nc1ccc2c(c1)OCO2
- InChi: 1S/C19H18N2O5/c1-24-15-5-3-2-4-14(15)21-10-12(8-18(21)22)19(23)20-13-6-7-16-17(9-13)26-11-25-16/h2-7,9,12H,8,10-11H2,1H3,(H,20,23)
- InChiKey: XVCFOQQECYGFEB-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-5-oxo-pyrrolidine-3-carboxamide
- N-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
- N-(1,3-benzodioxol-5-yl)-5-keto-1-(2-methoxyphenyl)pyrrolidine-3-carboxamide
- T5347307
- MLS000770575
- SMR000375836
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed), beta | 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 |
|---|---|---|---|---|---|
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | polymerase (DNA directed), beta | 335 aa | 303 aa | 32.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | serine/threonine protein kinase | 0.1672 | 1 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0192 | 0.013 | 0.5 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0365 | 0.1281 | 1 |
| Leishmania major | mitochondrial DNA polymerase beta | 0.0365 | 0.1281 | 1 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0365 | 0.1281 | 1 |
| Echinococcus multilocularis | MAP kinase activated protein kinase 2 | 0.1672 | 1 | 0.5 |
| Echinococcus granulosus | MAP kinase activated protein kinase 2 | 0.1672 | 1 | 0.5 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta | 0.0365 | 0.1281 | 1 |
| Loa Loa (eye worm) | camk/mapkapk/mapkapk protein kinase | 0.1672 | 1 | 0.5 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0192 | 0.013 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0738 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | 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
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Saccharomyces cerevisiae | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1393984
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.