Detailed information for compound 1276668
Basic information
Technical information
- TDR Targets ID: 1276668
- Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(5- chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoate
- MW: 533.978 | Formula: C25H24ClNO8S
-
H donors: 1
H acceptors: 4
LogP: 4.65
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: COc1ccc(cc1)C(=O)C(OC(=O)c1cccc(c1)S(=O)(=O)Nc1cc(Cl)c(cc1OC)OC)C
- InChi: 1S/C25H24ClNO8S/c1-15(24(28)16-8-10-18(32-2)11-9-16)35-25(29)17-6-5-7-19(12-17)36(30,31)27-21-13-20(26)22(33-3)14-23(21)34-4/h5-15,27H,1-4H3
- InChiKey: LOIPDGFJRKDXSJ-UHFFFAOYSA-N
Network
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Synonyms
- [2-(4-methoxyphenyl)-1-methyl-2-oxo-ethyl] 3-[(5-chloro-2,4-dimethoxy-phenyl)sulfamoyl]benzoate
- 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid [2-(4-methoxyphenyl)-1-methyl-2-oxoethyl] ester
- 3-[(5-chloro-2,4-dimethoxy-phenyl)sulfamoyl]benzoic acid [2-keto-2-(4-methoxyphenyl)-1-methyl-ethyl] ester
- [1-(4-methoxyphenyl)-1-oxo-propan-2-yl] 3-[(5-chloro-2,4-dimethoxy-phenyl)sulfamoyl]benzoate
- T5215547
- MLS000417294
- SMR000242557
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.3788 | 0.3788 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.3788 | 0.4263 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0749 | 0.0375 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0749 | 0.0749 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5718 | 0.5718 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.3788 | 0.3735 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8884 | 1 |
| Echinococcus granulosus | lamin | 0.0033 | 0.3788 | 0.4263 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.6234 | 0.6081 |
| Onchocerca volvulus | 0.0033 | 0.3788 | 0.5 | |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.3788 | 0.3788 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.6234 | 0.7016 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8884 | 1 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0749 | 0.0843 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.6234 | 0.6742 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3654 | 0.3654 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.3788 | 0.3537 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.5718 | 0.6108 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.6234 | 0.5 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0749 | 0.0375 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0389 | 0.0389 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8884 | 1 |
| Onchocerca volvulus | 0.0033 | 0.3788 | 0.5 | |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.3788 | 0.4263 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.3788 | 0.3537 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.6234 | 0.5 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0749 | 0.0843 |
| Schistosoma mansoni | lamin | 0.0033 | 0.3788 | 0.3735 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.3788 | 0.4263 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.8884 | 0.8884 |
| Echinococcus granulosus | GPCR family 2 | 0.0019 | 0.0749 | 0.0843 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8884 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.3788 | 0.4263 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.6234 | 0.7016 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0749 | 0.0749 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.3788 | 0.3788 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0749 | 0.0843 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0749 | 0.0843 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.8884 | 1 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0019 | 0.0749 | 0.0843 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.6234 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.6234 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.8884 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.8884 | 0.8839 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.6234 | 0.6742 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.8884 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.3788 | 0.3735 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5718 | 0.5545 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.3788 | 0.4263 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.9811 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 16.3601 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 18.3564 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 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) | 42.5615 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 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 Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1382368
Bibliographic References
No literature references available for this target.
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