Detailed information for compound 788066
Basic information
Technical information
- TDR Targets ID: 788066
- Name: EU-0053902
- MW: 358.186 | Formula: C17H12BrNO3
-
H donors: 1
H acceptors: 2
LogP: 3.52
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1ccc(c(c1)C)NC(=O)c1coc(=O)c2c1cccc2
- InChi: 1S/C17H12BrNO3/c1-10-8-11(18)6-7-15(10)19-16(20)14-9-22-17(21)13-5-3-2-4-12(13)14/h2-9H,1H3,(H,19,20)
- InChiKey: KFMPJMFXRCCIEK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-(4-bromo-2-methylphenyl)-1-oxoisochromene-4-carboxamide
- N-(4-bromo-2-methyl-phenyl)-1-oxo-isochromene-4-carboxamide
- N-(4-bromo-2-methylphenyl)-1-oxo-4-isochromenecarboxamide
- N-(4-bromo-2-methyl-phenyl)-1-keto-isochromene-4-carboxamide
- NCGC00165097-01
- Oprea1_598027
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | Poly(ADP-ribose) glycohydrolase | 0.0154 | 1 | 1 |
| Trypanosoma cruzi | poly(ADP-ribose) glycohydrolase, putative | 0.0154 | 1 | 0.5 |
| Entamoeba histolytica | poly(ADP-ribose) glycohydrolase, putative | 0.0154 | 1 | 1 |
| Schistosoma mansoni | poly(ADP-ribose) glycohydrolase | 0.0154 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.0847 | 0.0847 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.0265 | 0.0265 |
| Schistosoma mansoni | metabotropic glutamate receptor | 0.005 | 0.0847 | 0.0847 |
| Toxoplasma gondii | poly(ADP-ribose) glycohydrolase | 0.0154 | 1 | 1 |
| Trypanosoma cruzi | poly(ADP-ribose) glycohydrolase, putative | 0.0154 | 1 | 0.5 |
| Brugia malayi | metabotropic glutamate receptor type 2 | 0.005 | 0.0847 | 0.0598 |
| Entamoeba histolytica | poly(ADP-ribose) glycohydrolase, putative | 0.0069 | 0.2489 | 0.2285 |
| Echinococcus granulosus | metabotropic glutamate receptor 5 | 0.005 | 0.0847 | 0.0598 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.0265 | 0.0265 |
| Echinococcus granulosus | polyADP ribose glycohydrolase | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | metabotropic glutamate receptor 5 | 0.005 | 0.0847 | 0.0598 |
| Echinococcus multilocularis | poly(ADP ribose) glycohydrolase | 0.0154 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0154 | 1 | 1 |
| Trypanosoma brucei | poly(ADP-ribose) glycohydrolase, putative | 0.0154 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0069 | 0.2489 | 0.2285 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.5481 uM | PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | 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: CHEMBL1571199
- Search by Saint Jude
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.