Detailed information for compound 1491210
Basic information
Technical information
- TDR Targets ID: 1491210
- Name: N-[4-[[1-[(4-methylphenyl)methyl]piperidin-4- yl]methylcarbamoyl]phenyl]-5,6-dihydro-1,4-ox athiine-2-carboxamide
- MW: 465.608 | Formula: C26H31N3O3S
-
H donors: 2
H acceptors: 2
LogP: 3.72
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccc(cc1)NC(=O)C1=CSCCO1)NCC1CCN(CC1)Cc1ccc(cc1)C
- InChi: 1S/C26H31N3O3S/c1-19-2-4-21(5-3-19)17-29-12-10-20(11-13-29)16-27-25(30)22-6-8-23(9-7-22)28-26(31)24-18-33-15-14-32-24/h2-9,18,20H,10-17H2,1H3,(H,27,30)(H,28,31)
- InChiKey: LLIRXQAXVRDZLT-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[4-[[1-[(4-methylphenyl)methyl]-4-piperidyl]methylcarbamoyl]phenyl]-5,6-dihydro-1,4-oxathiine-2-carboxamide
- N-[4-[[[1-[(4-methylphenyl)methyl]-4-piperidinyl]methylamino]-oxomethyl]phenyl]-5,6-dihydro-1,4-oxathiine-2-carboxamide
- N-[4-[[1-(4-methylbenzyl)-4-piperidyl]methylcarbamoyl]phenyl]-5,6-dihydro-1,4-oxathiine-2-carboxamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | _UBC13, UbcH-ben, UbcH13 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2, putative | _UBC13, UbcH-ben, UbcH13 | 152 aa | 153 aa | 32.0 % |
| 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.6514 | 0.5 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.6514 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5303 | 0.5303 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.6514 | 0.5 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0046 | 0.6514 | 1 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0046 | 0.6514 | 1 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.6514 | 0.6514 |
| Brugia malayi | Ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.6514 | 0.6514 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.6514 | 1 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.6514 | 1 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.6514 | 0.5251 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.6514 | 0.5251 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.6514 | 1 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.6514 | 0.5 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.6514 | 1 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0046 | 0.6514 | 1 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0046 | 0.6514 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.266 | 0.266 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5303 | 0.36 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0046 | 0.6514 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 19.443 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] | ChEMBL. | No reference |
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343] | ChEMBL. | No reference |
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 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) | 18.526 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) | 18.526 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) | 32.6427 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1701840
Bibliographic References
No literature references available for this target.
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