Detailed information for compound 1270033
Basic information
Technical information
- TDR Targets ID: 1270033
- Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl ]-(4-piperidin-1-ylsulfonylphenyl)methanone
- MW: 471.569 | Formula: C24H29N3O5S
-
H donors: 0
H acceptors: 3
LogP: 2.49
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
- InChi: 1S/C24H29N3O5S/c28-24(20-5-7-21(8-6-20)33(29,30)27-10-2-1-3-11-27)26-14-12-25(13-15-26)17-19-4-9-22-23(16-19)32-18-31-22/h4-9,16H,1-3,10-15,17-18H2
- InChiKey: AEFMNEBWJGCVNR-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(1-piperidylsulfonyl)phenyl]methanone
- [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[4-(1-piperidylsulfonyl)phenyl]methanone
- [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidinosulfonylphenyl)methanone
- Oprea1_028812
- SMR000104565
- Oprea1_500206
- BIM-0035280.P001
- BAS 01150697
- EU-0039219
- CBMicro_035220
- MLS000108612
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.5815 | 0.5 | |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.5586 | 0.9606 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.5815 | 0.5815 |
| Onchocerca volvulus | 0.0033 | 0.5815 | 0.5 | |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.5815 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.5815 | 0.5815 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.5815 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.5815 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | 70 uM | PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 2.9093 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) | 10.4179 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: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.1154 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) | 23.1093 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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 (binding) | = 31.6228 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 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) | 39.8107 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | 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: CHEMBL1373470
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.