Detailed information for compound 1359633
Basic information
Technical information
- TDR Targets ID: 1359633
- Name: ethyl 5-[2-[(2,5-difluorophenyl)amino]-2-oxoe thyl]-6-oxobenzo[b][1,4]benzothiazepine-3-car boxylate
- MW: 468.473 | Formula: C24H18F2N2O4S
-
H donors: 1
H acceptors: 3
LogP: 4.41
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1ccc2c(c1)N(CC(=O)Nc1cc(F)ccc1F)C(=O)c1c(S2)cccc1
- InChi: 1S/C24H18F2N2O4S/c1-2-32-24(31)14-7-10-21-19(11-14)28(23(30)16-5-3-4-6-20(16)33-21)13-22(29)27-18-12-15(25)8-9-17(18)26/h3-12H,2,13H2,1H3,(H,27,29)
- InChiKey: OBDQRRIRWQNEBG-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- ethyl 5-[2-[(2,5-difluorophenyl)amino]-2-oxo-ethyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxylate
- 5-[2-[(2,5-difluorophenyl)amino]-2-oxoethyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid ethyl ester
- 5-[2-[(2,5-difluorophenyl)amino]-2-keto-ethyl]-6-keto-benzo[b][1,4]benzothiazepine-3-carboxylic acid ethyl ester
- G599-0142
- NCGC00132029-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | tumor protein p63 | Get druggable targets OG5_140038 | All targets in OG5_140038 |
| Echinococcus granulosus | tumor protein p63 | Get druggable targets OG5_140038 | All targets in OG5_140038 |
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.0511 | 1 | 1 |
| Echinococcus multilocularis | tumor protein p63 | 0.0408 | 0.1956 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Giardia lamblia | NADPH oxidoreductase, putative | 0.0511 | 1 | 0.5 |
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Giardia lamblia | NADPH oxidoreductase, putative | 0.0511 | 1 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
| Echinococcus granulosus | tumor protein p63 | 0.0408 | 0.1956 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0511 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (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: CHEMBL1475721
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.