Detailed information for compound 1439776
Basic information
Technical information
- Name: Unnamed compound
- MW: 312.342 | Formula: C13H16N2O5S
-
H donors: 0
H acceptors: 3
LogP: 2.34
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)N1N(C(=O)OC)C(=O)[C@@]1(C(C)C)c1cscc1
- InChi: 1S/C13H16N2O5S/c1-8(2)13(9-5-6-21-7-9)10(16)14(11(17)19-3)15(13)12(18)20-4/h5-8H,1-4H3/t13-/m1/s1
- InChiKey: JVWBEDOJCYZLKX-CYBMUJFWSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | protein phosphatase methylesterase 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 |
|---|---|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0019 | 0.066 | 0.0707 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0019 | 0.066 | 0.5 |
| Onchocerca volvulus | Putative protein phosphatase methylesterase 1 | 0.008 | 0.4911 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4636 | 0.9439 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0019 | 0.066 | 0.5 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0019 | 0.066 | 0.0707 |
| Giardia lamblia | Protein phosphatase methylesterase-1 | 0.008 | 0.4911 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4636 | 0.9439 |
| Trypanosoma cruzi | Alpha/beta hydrolase family, putative | 0.008 | 0.4911 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.4636 | 0.4963 |
| Echinococcus granulosus | protein phosphatase methylesterase 1 | 0.0074 | 0.4484 | 0.4484 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.008 | 0.4911 | 1 |
| Echinococcus multilocularis | nuclear factor of activated T cells 5 | 0.0154 | 1 | 1 |
| Toxoplasma gondii | chain a, pp2a-specific methylesterase apo form (pme), putative | 0.008 | 0.4911 | 1 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0019 | 0.066 | 0.066 |
| Echinococcus multilocularis | protein phosphatase methylesterase 1 | 0.0074 | 0.4484 | 0.4484 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.4636 | 0.4963 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4636 | 0.9439 |
| Schistosoma mansoni | ap endonuclease | 0.0019 | 0.066 | 0.1345 |
| Echinococcus multilocularis | protein phosphatase methylesterase 1 | 0.008 | 0.4911 | 0.4911 |
| Leishmania major | hypothetical protein, conserved | 0.008 | 0.4911 | 1 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.9341 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0019 | 0.066 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.4636 | 0.4963 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0019 | 0.066 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.4636 | 0.4963 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.4636 | 0.4963 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4636 | 0.9439 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0019 | 0.066 | 0.5 |
| Trypanosoma brucei | Alpha/beta hydrolase family, putative | 0.008 | 0.4911 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0019 | 0.066 | 0.5 |
| Schistosoma mansoni | protein phosphatase methylesterase 1 (S33 family) | 0.008 | 0.4911 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0019 | 0.066 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4636 | 0.9439 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.4636 | 0.4636 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.4636 | 0.4963 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.9341 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.9341 | 1 |
| Brugia malayi | protein phosphatase methylesterase 1 | 0.008 | 0.4911 | 0.5258 |
| Loa Loa (eye worm) | protein phosphatase methylesterase 1 | 0.008 | 0.4911 | 0.5258 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.4636 | 0.4636 |
| Schistosoma mansoni | ap endonuclease | 0.0019 | 0.066 | 0.1345 |
| Echinococcus granulosus | protein phosphatase methylesterase 1 | 0.008 | 0.4911 | 0.4911 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0019 | 0.066 | 0.066 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 10.745 uM | PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of protein phosphatase methylesterase 1 (PME-1): Gel-based Activity-Based Protein Profiling (ABPP) IC50 Set 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID2363, AID2365, AID2366, AID2368, AID2369, AID2371, AID463090, AID463091] | ChEMBL. | No reference |
| Potency (functional) | 2.9362 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) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 21.1923 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 25.929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.081 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 75.193 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | 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 |
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: CHEMBL1606221
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.