Detailed information for compound 869356
Basic information
Technical information
- TDR Targets ID: 869356
- Name: N-(2,5-difluorophenyl)-2-(4-oxopyrrolo[2,1-c] quinoxalin-5-yl)acetamide
- MW: 353.322 | Formula: C19H13F2N3O2
-
H donors: 1
H acceptors: 2
LogP: 2.85
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(c(c1)NC(=O)Cn1c(=O)c2cccn2c2c1cccc2)F
- InChi: 1S/C19H13F2N3O2/c20-12-7-8-13(21)14(10-12)22-18(25)11-24-16-5-2-1-4-15(16)23-9-3-6-17(23)19(24)26/h1-10H,11H2,(H,22,25)
- InChiKey: FGVSUYNDQDKAIA-UHFFFAOYSA-N
Network
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Synonyms
- N-(2,5-difluorophenyl)-2-(4-oxo-5-pyrrolo[2,1-c]quinoxalinyl)acetamide
- N-(2,5-difluorophenyl)-2-(4-ketopyrrolo[2,1-c]quinoxalin-5-yl)acetamide
- N-(2,5-difluorophenyl)-2-(4-oxopyrrolo[2,1-c]quinoxalin-5-yl)ethanamide
- E228-0164
- NCGC00121400-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.0345 | 0.0228 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.012 | 0.012 |
| Loa Loa (eye worm) | hypothetical protein | 0.0455 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.0345 | 0.0228 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0594 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0863 | 0.0752 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.0345 | 0.0345 |
| Onchocerca volvulus | Galectin homolog | 0.0455 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0594 | 1 |
| Schistosoma mansoni | galectin | 0.0455 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.012 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0863 | 0.0752 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0332 | 0.0332 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.012 | 0.5 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.0345 | 0.0228 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.012 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.0345 | 0.0228 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0345 | 0.0228 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0345 | 0.0228 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.012 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.0594 | 0.0479 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0863 | 0.0863 |
| Loa Loa (eye worm) | galactoside-binding lectin family protein | 0.0455 | 1 | 1 |
| Loa Loa (eye worm) | galectin | 0.0455 | 1 | 1 |
| Loa Loa (eye worm) | galectin | 0.0455 | 1 | 1 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.0345 | 0.0345 |
| Loa Loa (eye worm) | hypothetical protein | 0.0455 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.0345 | 0.0228 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.0345 | 0.0345 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0863 | 0.0752 |
| Loa Loa (eye worm) | hypothetical protein | 0.0455 | 1 | 1 |
| Brugia malayi | Galactoside-binding lectin family protein | 0.0455 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0863 | 0.0752 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.012 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0863 | 0.0752 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.012 | 0.5 |
| Echinococcus granulosus | Galectin carbohydrate recognition domain | 0.0455 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0863 | 0.0752 |
| Loa Loa (eye worm) | galactoside-binding lectin family protein | 0.0455 | 1 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.0594 | 0.0479 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.012 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0345 | 0.0345 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.012 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.012 | 0.5 |
| Echinococcus granulosus | lamin | 0.0033 | 0.0345 | 0.0228 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.0594 | 0.0479 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.012 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0863 | 0.0752 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.012 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.012 | 0.5 |
| Brugia malayi | galectin | 0.0455 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.0345 | 0.0228 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.012 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.012 | 0.5 |
| Brugia malayi | Galactoside-binding lectin family protein | 0.0455 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0594 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.0345 | 0.0345 |
| Onchocerca volvulus | Galectin homolog | 0.0455 | 1 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.0594 | 0.0479 |
| Brugia malayi | galectin | 0.0455 | 1 | 1 |
| Echinococcus multilocularis | Galectin, carbohydrate recognition domain | 0.0455 | 1 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0863 | 0.0863 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.012 | 0.012 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.0594 | 0.0594 |
| Brugia malayi | Galactoside-binding lectin family protein | 0.0455 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0594 | 1 |
| Loa Loa (eye worm) | galactoside-binding lectin family protein | 0.0455 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.5973 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.8913 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.3096 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) | 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) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 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) | 100 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
| 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: CHEMBL1371474
- 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.