Detailed information for compound 703472
Basic information
Technical information
- TDR Targets ID: 703472
- Name: 2-(2,4-dioxo-3-phenyl-[1]benzoxolo[2,3-e]pyri midin-1-yl)acetamide
- MW: 335.314 | Formula: C18H13N3O4
-
H donors: 1
H acceptors: 3
LogP: 2.05
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: NC(=O)Cn1c(=O)n(c2ccccc2)c(=O)c2c1c1ccccc1o2
- InChi: 1S/C18H13N3O4/c19-14(22)10-20-15-12-8-4-5-9-13(12)25-16(15)17(23)21(18(20)24)11-6-2-1-3-7-11/h1-9H,10H2,(H2,19,22)
- InChiKey: QXEJJGOSPUEZIG-UHFFFAOYSA-N
Network
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Synonyms
- 2-(2,4-dioxo-3-phenyl-benzofurano[2,3-e]pyrimidin-1-yl)acetamide
- 2-(2,4-dioxo-3-phenyl-1-benzofurano[2,3-e]pyrimidinyl)acetamide
- 2-(2,4-diketo-3-phenyl-benzofurano[2,3-e]pyrimidin-1-yl)acetamide
- 2-(2,4-dioxo-3-phenyl-[1]benzoxolo[2,3-e]pyrimidin-1-yl)ethanamide
- SMR000324054
- ZINC04358981
- MLS000685292
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.4151 | 1 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1026 | 0.1026 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.4151 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.4151 | 1 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0019 | 0.1996 | 0.108 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.4151 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.4151 | 0.5 |
| Brugia malayi | isocitrate dehydrogenase | 0.0019 | 0.1996 | 0.108 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.4151 | 0.3482 |
| Echinococcus multilocularis | lamin | 0.0033 | 1 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.4151 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.4151 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.4151 | 0.2693 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0019 | 0.1996 | 0.1996 |
| Echinococcus granulosus | lamin | 0.0033 | 1 | 1 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.1996 | 0.1996 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.4151 | 0.4151 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0019 | 0.1996 | 0.1996 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.4151 | 0.2693 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.9646 | 0.9646 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 1 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.1996 | 0.1996 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.4151 | 0.5 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.4151 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.4151 | 1 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0019 | 0.1996 | 0.1996 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.4151 | 0.4151 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.4151 | 0.4151 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.4151 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.1996 | 0.1996 |
| Echinococcus multilocularis | musashi | 0.0033 | 1 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.4151 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.4151 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.4151 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.4151 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.1996 | 0.1996 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.1585 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 |
| Potency (functional) | 0.3548 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 1.2589 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 16.3601 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | = 63.0957 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 112.2018 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1579510
- 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.