Detailed information for compound 877542
Basic information
Technical information
- TDR Targets ID: 877542
- Name: 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,4-dimeth ylphenyl)piperazine
- MW: 390.496 | Formula: C20H26N2O4S
-
H donors: 0
H acceptors: 2
LogP: 3.33
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCN(CC1)c1ccc(cc1C)C
- InChi: 1S/C20H26N2O4S/c1-15-5-7-18(16(2)13-15)21-9-11-22(12-10-21)27(23,24)17-6-8-19(25-3)20(14-17)26-4/h5-8,13-14H,9-12H2,1-4H3
- InChiKey: MBQYDYWCQPCOFA-UHFFFAOYSA-N
Network
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Synonyms
- MLS000878236
- MLS000115852
- A3004/0126546
- SMR000092862
- ZINC01074430
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | calcium channel, voltage-dependent, T type, alpha 1H subunit | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | flap structure-specific endonuclease 1 | 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 |
|---|---|---|---|---|
| Brugia malayi | intermediate filament protein | 0.0033 | 0.0272 | 0.0245 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0466 | 0.0267 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.0687 | 0.0661 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0466 | 0.0486 |
| Echinococcus granulosus | lamin | 0.0033 | 0.0272 | 0.0272 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0635 | 1 | 1 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0635 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.4356 | 0.4341 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.0687 | 0.0491 |
| Loa Loa (eye worm) | flap endonuclease-1 | 0.0031 | 0.0254 | 0.0254 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0272 | 0.0272 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0466 | 0.0218 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0262 | 0.0262 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.0272 | 0.0272 |
| Giardia lamblia | Flap structure-specific endonuclease | 0.0031 | 0.0254 | 0.5 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0635 | 1 | 1 |
| Echinococcus multilocularis | thymidylate synthase | 0.0635 | 1 | 1 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0466 | 1 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.0302 | 0.4624 | 0.4406 |
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.3204 | 0.3204 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.0302 | 0.4624 | 0.4484 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0466 | 0.0218 |
| Brugia malayi | Flap endonuclease-1 | 0.0031 | 0.0254 | 0.0227 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0272 | 0.0068 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0466 | 0.0466 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0635 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.0272 | 0.0272 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0466 | 0.0267 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0302 | 0.4624 | 1 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.4356 | 0.4356 |
| Echinococcus granulosus | flap endonuclease 1 | 0.0031 | 0.0254 | 0.0254 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0635 | 1 | 1 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0466 | 0.0466 |
| Echinococcus multilocularis | flap endonuclease 1 | 0.0031 | 0.0254 | 0.0254 |
| Trypanosoma cruzi | deoxyuridine triphosphatase, putative | 0.0352 | 0.5435 | 0.5316 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0635 | 1 | 1 |
| Brugia malayi | Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog | 0.0214 | 0.3204 | 0.3185 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0466 | 0.044 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0466 | 0.0218 |
| Brugia malayi | hypothetical protein | 0.0302 | 0.4624 | 0.4609 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.0272 | 0.0272 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0466 | 0.5 |
| Onchocerca volvulus | 0.0058 | 0.0687 | 0.0426 | |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.0272 | 0.0272 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.4356 | 0.4356 |
| Echinococcus granulosus | thymidylate synthase | 0.0635 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.0272 | 0.0272 |
| Leishmania major | deoxyuridine triphosphatase, putative,dUTP diphosphatase | 0.0352 | 0.5435 | 0.5316 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0208 | 0.311 | 0.6534 |
| Trypanosoma brucei | deoxyuridine triphosphatase, putative | 0.0352 | 0.5435 | 0.5316 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.0272 | 0.0068 |
| Onchocerca volvulus | 0.0635 | 1 | 1 | |
| Trypanosoma cruzi | deoxyuridine triphosphatase, putative | 0.0352 | 0.5435 | 0.5316 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0272 | 0.0068 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0635 | 1 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0635 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.0272 | 0.0272 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0635 | 1 | 1 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0466 | 0.0218 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0635 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.4356 | 0.4356 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0466 | 0.0466 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.0687 | 0.0491 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0028 | 0.0028 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.0272 | 0.0272 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0466 | 0.0486 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.0272 | 0.0245 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0635 | 1 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0466 | 0.0218 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0466 | 0.0486 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | 9.63 uM | PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] | ChEMBL. | No reference |
| Potency (functional) | 0.0026 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) | = 3.9811 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 Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] | ChEMBL. | No reference |
| Potency (functional) | 23.1093 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) | 23.7781 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) | 25.929 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) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 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) | = 35.4813 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) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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: CHEMBL1521747
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
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