Detailed information for compound 1506294
Basic information
Technical information
- TDR Targets ID: 1506294
- Name: 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(5- methyl-1,2-oxazol-3-yl)butanamide
- MW: 314.296 | Formula: C15H14N4O4
-
H donors: 1
H acceptors: 5
LogP: 0.51
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1noc(c1)C)CCCN1C(=O)c2c(C1=O)nccc2
- InChi: 1S/C15H14N4O4/c1-9-8-11(18-23-9)17-12(20)5-3-7-19-14(21)10-4-2-6-16-13(10)15(19)22/h2,4,6,8H,3,5,7H2,1H3,(H,17,18,20)
- InChiKey: PHSARIBUHTZJGK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(5-methylisoxazol-3-yl)butanamide
- 4-(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)-N-(5-methyl-3-isoxazolyl)butanamide
- 4-(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)-N-(5-methylisoxazol-3-yl)butyramide
- SMR000021875
- EU-0054601
- 4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(5-methylisoxazol-3-yl)butanamide
- MLS000086373
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | polo-like kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | lysine (K)-specific demethylase 4A | 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 |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | kinase | 0.0058 | 0.2113 | 0.2149 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.983 | 1 |
| Echinococcus multilocularis | jumonji domain containing protein | 0.0049 | 0.0878 | 0.0878 |
| Brugia malayi | serine/threonine-protein kinase plk-2 | 0.0114 | 0.983 | 0.983 |
| Echinococcus granulosus | jumonji domain containing protein | 0.0049 | 0.0878 | 0.0878 |
| Leishmania major | protein kinase, putative,polo-like protein kinase, putative | 0.0114 | 0.983 | 0.5 |
| Entamoeba histolytica | serine/threonine protein kinase, putative | 0.0114 | 0.983 | 0.5 |
| Trypanosoma brucei | polo-like protein kinase | 0.0114 | 0.983 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.983 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.983 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.983 | 1 |
| Onchocerca volvulus | Serine\/threonine kinase homolog | 0.0114 | 0.983 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.983 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PLK1 | 0.0114 | 0.983 | 0.983 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0114 | 0.983 | 1 |
| Schistosoma mansoni | jumonji domain containing protein | 0.0092 | 0.674 | 0.6857 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.0073 | 0.4138 | 0.421 |
| Echinococcus multilocularis | serine:threonine protein kinase PLK1 | 0.0114 | 0.983 | 0.983 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.983 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.2441 | 0.2483 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.983 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.983 | 1 |
| Giardia lamblia | Kinase, PLK | 0.0114 | 0.983 | 0.5 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.983 | 0.5 |
| Loa Loa (eye worm) | PLK/PLK1 protein kinase | 0.0114 | 0.983 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.9935 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.9811 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 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 (binding) | 25.1189 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL1609284
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.