Detailed information for compound 1414755
Basic information
Technical information
- TDR Targets ID: 1414755
- Name: N-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-o xoethyl]sulfanyl-3H-benzimidazole-5-sulfonami de
- MW: 440.58 | Formula: C19H28N4O4S2
-
H donors: 2
H acceptors: 4
LogP: 2.57
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCNS(=O)(=O)c1ccc2c(c1)nc([nH]2)SCC(=O)N1CC(C)OC(C1)C
- InChi: 1S/C19H28N4O4S2/c1-4-5-8-20-29(25,26)15-6-7-16-17(9-15)22-19(21-16)28-12-18(24)23-10-13(2)27-14(3)11-23/h6-7,9,13-14,20H,4-5,8,10-12H2,1-3H3,(H,21,22)
- InChiKey: FWFBZRSCSHTKKZ-UHFFFAOYSA-N
Network
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Synonyms
- N-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxo-ethyl]sulfanyl-3H-benzimidazole-5-sulfonamide
- N-butyl-2-[[2-(2,6-dimethyl-4-morpholinyl)-2-oxoethyl]thio]-3H-benzimidazole-5-sulfonamide
- N-butyl-2-[[2-(2,6-dimethylmorpholin-4-yl)-2-keto-ethyl]thio]-3H-benzimidazole-5-sulfonamide
- T5244608
- MLS000565956
- SMR000153060
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | huntingtin | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Conserved protein | 0.214 | 0.3954 | 0.5 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.214 | 0.3954 | 0.5 |
| Mycobacterium ulcerans | transglutaminase family protein | 0.214 | 0.3954 | 0.5 |
| Echinococcus granulosus | Transglutaminase | 0.214 | 0.3954 | 1 |
| Mycobacterium tuberculosis | Long conserved protein | 0.214 | 0.3954 | 0.5 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.214 | 0.3954 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.214 | 0.3954 | 1 |
| Echinococcus multilocularis | Transglutaminase | 0.214 | 0.3954 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.214 | 0.3954 | 0.5 |
| Trichomonas vaginalis | peptide N-glycanase, putative | 0.214 | 0.3954 | 0.5 |
| Giardia lamblia | Transglutaminase/protease, putative | 0.214 | 0.3954 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.214 | 0.3954 | 0.5 |
| Brugia malayi | Thioredoxin family protein | 0.214 | 0.3954 | 0.5 |
| Mycobacterium ulcerans | putative transglutaminase-like protein | 0.214 | 0.3954 | 0.5 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.214 | 0.3954 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.214 | 0.3954 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.214 | 0.3954 | 0.5 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.214 | 0.3954 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.5623 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | ChEMBL. | No reference |
| Potency (functional) | = 1.122 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | 32.6427 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 Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | 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 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1545558
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.