Detailed information for compound 1342496
Basic information
Technical information
- TDR Targets ID: 1342496
- Name: 2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(2, 3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamid e
- MW: 447.324 | Formula: C15H15BrN2O5S2
-
H donors: 2
H acceptors: 3
LogP: 2.75
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CNS(=O)(=O)c1ccc(s1)Br)NCC1COc2c(O1)cccc2
- InChi: 1S/C15H15BrN2O5S2/c16-13-5-6-15(24-13)25(20,21)18-8-14(19)17-7-10-9-22-11-3-1-2-4-12(11)23-10/h1-6,10,18H,7-9H2,(H,17,19)
- InChiKey: HLEUTBAAMLXCTO-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[(5-bromo-2-thienyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamide
- 2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)ethanamide
- SMR000023196
- MLS000086973
- N~2~-[(5-bromothien-2-yl)sulfonyl]-N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)glycinamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | synuclein, alpha (non A4 component of amyloid precursor) | 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 |
|---|---|---|---|---|
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.4351 | 0.5 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.4351 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.9658 | 0.9658 |
| Echinococcus multilocularis | lamin | 0.0033 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0342 | 0.0342 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.4351 | 0.4351 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.4351 | 0.5 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.4351 | 0.4151 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1333 | 0.1333 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.4351 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0033 | 1 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.4351 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.4351 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.4351 | 0.5 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.4351 | 0.3482 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.4351 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.4351 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.4351 | 0.4151 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.4351 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.4351 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.4351 | 0.5 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.4351 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.4351 | 0.5 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 1 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.4351 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Echinococcus granulosus | lamin | 0.0033 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 150 uM | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007] | ChEMBL. | No reference |
| Potency (functional) | 0.0178 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.0415 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 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) | 28.1838 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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 for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 100 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 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: CHEMBL1483387
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.