Detailed information for compound 1515262
Basic information
Technical information
- TDR Targets ID: 1515262
- Name: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2 -yl]-N-[2-(2-fluorophenyl)ethyl]propanamide
- MW: 383.373 | Formula: C20H18FN3O4
-
H donors: 1
H acceptors: 3
LogP: 2.83
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCCc1ccccc1F
- InChi: 1S/C20H18FN3O4/c21-15-4-2-1-3-13(15)9-10-22-18(25)7-8-19-23-24-20(28-19)14-5-6-16-17(11-14)27-12-26-16/h1-6,11H,7-10,12H2,(H,22,25)
- InChiKey: QYQNCRUOXOYURK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-fluorophenyl)ethyl]propionamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polo-like kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | lysine (K)-specific demethylase 4A | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | serine/threonine protein kinase, putative | 0.0114 | 0.9854 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.9854 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.3507 | 0.3507 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.1262 | 0.0754 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.0043 | 0.1435 | 0.1456 |
| Echinococcus multilocularis | serine:threonine protein kinase PLK1 | 0.0114 | 0.9854 | 0.9845 |
| Trypanosoma brucei | polo-like protein kinase | 0.0114 | 0.9854 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.9854 | 1 |
| Echinococcus multilocularis | lysine specific demethylase 5A | 0.0043 | 0.1435 | 0.0925 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0562 | 0.057 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.9854 | 1 |
| Echinococcus multilocularis | jumonji domain containing protein | 0.0049 | 0.2186 | 0.1721 |
| Toxoplasma gondii | PHD-finger domain-containing protein | 0.0035 | 0.0562 | 1 |
| Schistosoma mansoni | kinase | 0.0058 | 0.3244 | 0.2887 |
| Giardia lamblia | Kinase, PLK | 0.0114 | 0.9854 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.1262 | 0.1281 |
| Schistosoma mansoni | jumonji/arid domain-containing protein | 0.0043 | 0.1435 | 0.0939 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0114 | 0.9854 | 1 |
| Onchocerca volvulus | Serine\/threonine kinase homolog | 0.0114 | 0.9854 | 1 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.9854 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.9854 | 1 |
| Echinococcus granulosus | jumonji domain containing protein | 0.0049 | 0.2186 | 0.1721 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.3507 | 0.3559 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.9854 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.3507 | 0.3559 |
| Schistosoma mansoni | jumonji/arid domain-containing protein | 0.0043 | 0.1435 | 0.0939 |
| Plasmodium falciparum | phd finger protein, putative | 0.0035 | 0.0562 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.9854 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.9854 | 1 |
| Brugia malayi | Bromodomain containing protein | 0.0035 | 0.0562 | 0.0562 |
| Leishmania major | protein kinase, putative,polo-like protein kinase, putative | 0.0114 | 0.9854 | 1 |
| Brugia malayi | jmjC domain containing protein | 0.0043 | 0.1435 | 0.1435 |
| Loa Loa (eye worm) | PHD-finger family protein | 0.0035 | 0.0562 | 0.057 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0035 | 0.0562 | 1 |
| Schistosoma mansoni | jumonji domain containing protein | 0.0092 | 0.7208 | 0.7152 |
| Toxoplasma gondii | PHD-finger domain-containing protein | 0.0035 | 0.0562 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.3507 | 0.3507 |
| Loa Loa (eye worm) | PLK/PLK1 protein kinase | 0.0114 | 0.9854 | 1 |
| Echinococcus granulosus | lysine specific demethylase 5A | 0.0043 | 0.1435 | 0.0925 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.0073 | 0.4979 | 0.5053 |
| Brugia malayi | PHD-finger family protein | 0.0035 | 0.0562 | 0.0562 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.3525 | 0.3578 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.9854 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PLK1 | 0.0114 | 0.9854 | 0.9845 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.1262 | 0.1262 |
| Brugia malayi | serine/threonine-protein kinase plk-2 | 0.0114 | 0.9854 | 0.9854 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 6.3096 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.9173 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) | 12.5893 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 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) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | 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: CHEMBL1705895
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.