Detailed information for compound 1360123
Basic information
Technical information
- TDR Targets ID: 1360123
- Name: N-[(E)-3-(2,3-dihydroindol-1-yl)-1-(3,4-dimet hoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carbo xamide
- MW: 418.442 | Formula: C24H22N2O5
-
H donors: 1
H acceptors: 2
LogP: 3.79
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1OC)/C=C(\C(=O)N1CCc2c1cccc2)/NC(=O)c1ccco1
- InChi: 1S/C24H22N2O5/c1-29-20-10-9-16(15-22(20)30-2)14-18(25-23(27)21-8-5-13-31-21)24(28)26-12-11-17-6-3-4-7-19(17)26/h3-10,13-15H,11-12H2,1-2H3,(H,25,27)/b18-14+
- InChiKey: AYCWENVGVXTMPA-NBVRZTHBSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[(E)-2-(3,4-dimethoxyphenyl)-1-(indoline-1-carbonyl)vinyl]furan-2-carboxamide
- N-[(E)-2-(3,4-dimethoxyphenyl)-1-(1-indolinyl-oxomethyl)vinyl]-2-furancarboxamide
- N-[(E)-2-(3,4-dimethoxyphenyl)-1-(indoline-1-carbonyl)vinyl]-2-furamide
- N-[(E)-3-(2,3-dihydroindol-1-yl)-1-(3,4-dimethoxyphenyl)-3-oxo-prop-1-en-2-yl]furan-2-carboxamide
- Furan-2-carboxylic acid [(E)-1-(2,3-dihydro-indole-1-carbonyl)-2-(3,4-dimethoxy-phenyl)-vinyl]-amide
- MLS000763257
- SMR000440043
- ZINC05389445
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | ATM serine/threonine kinase | 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 tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | phosphatidylinositol kinase related protein, putative | 0.0022 | 0.002 | 0.0052 |
| Trypanosoma cruzi | phosphatidylinositol kinase related protein, putative | 0.003 | 0.3776 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.003 | 0.3776 | 1 |
| Toxoplasma gondii | FATC domain-containing protein | 0.003 | 0.3776 | 1 |
| Giardia lamblia | GTOR | 0.0022 | 0 | 0.5 |
| Leishmania major | phosphatidylinositol kinase related protein, putative | 0.0022 | 0.002 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.003 | 0.3776 | 0.3776 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.003 | 0.3776 | 0.3776 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Echinococcus multilocularis | serine protein kinase ATM | 0.003 | 0.3776 | 0.3776 |
| Trypanosoma brucei | phosphatidylinositol kinase related protein, putative | 0.003 | 0.3776 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 1 | 1 |
| Echinococcus granulosus | serine protein kinase ATM | 0.003 | 0.3776 | 0.3776 |
| Schistosoma mansoni | ataxia telangiectasia mutated (atm) | 0.003 | 0.3776 | 0.3776 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 1 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.1831 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 1 | 1 |
| Trypanosoma cruzi | phosphatidylinositol kinase related protein, putative | 0.0026 | 0.1831 | 0.4849 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.631 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 16.3601 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 32.6427 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) | 63.0957 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 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) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1480859
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.