Detailed information for compound 1401686
Basic information
Technical information
- TDR Targets ID: 1401686
- Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methy lphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]aceta mide
- MW: 399.487 | Formula: C19H17N3O3S2
-
H donors: 1
H acceptors: 3
LogP: 4.28
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NCc1ccc2c(c1)OCO2)CSc1snc(n1)c1cccc(c1)C
- InChi: 1S/C19H17N3O3S2/c1-12-3-2-4-14(7-12)18-21-19(27-22-18)26-10-17(23)20-9-13-5-6-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H,20,23)
- InChiKey: JAVXTILWOPJAME-UHFFFAOYSA-N
Network
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Synonyms
- N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]thio]acetamide
- N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanamide
- ZINC02917564
- MLS000720384
- SMR000236289
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | musashi | 0.0033 | 0.3537 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.3537 | 0.6116 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.1232 | 0.271 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.1232 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.1232 | 0.5 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.1232 | 0.5 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.3537 | 0.3537 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5545 | 0.5545 |
| Onchocerca volvulus | 0.0033 | 0.3537 | 0.5 | |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.1232 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5545 | 0.5545 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.1232 | 0.5 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.1232 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3397 | 0.3397 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.1232 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.1232 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.3537 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0375 | 0.0375 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.3537 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.1232 | 0.1232 |
| Echinococcus granulosus | lamin | 0.0033 | 0.3537 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.1232 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.1232 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.1232 | 0.5 |
| Schistosoma mansoni | lamin | 0.0033 | 0.3537 | 0.6116 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.3537 | 0.3537 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.1232 | 0.1232 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.1232 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.3537 | 0.3537 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.3537 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.1232 | 0.1657 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.1232 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.3537 | 0.3537 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.1232 | 0.271 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0375 | 0.0375 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.1232 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.1232 | 0.5 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0375 | 0.0375 |
| Schistosoma mansoni | lamin | 0.0033 | 0.3537 | 0.6116 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0375 | 0.0375 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.3537 | 0.3537 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.3537 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.1232 | 0.1657 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.5545 | 1 |
| Onchocerca volvulus | 0.0033 | 0.3537 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.3981 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (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) | 14.1254 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 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 |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 100 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 |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Saccharomyces cerevisiae | 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: CHEMBL1538651
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.