Detailed information for compound 739667
Basic information
Technical information
- TDR Targets ID: 739667
- Name: [5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl pyrazol-3-yl] 2-ethoxybenzoate
- MW: 476.544 | Formula: C26H24N2O5S
-
H donors: 0
H acceptors: 4
LogP: 5.53
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCOc1ccccc1C(=O)Oc1n(nc(c1S(=O)(=O)c1ccc(cc1)C)C)c1ccccc1
- InChi: 1S/C26H24N2O5S/c1-4-32-23-13-9-8-12-22(23)26(29)33-25-24(34(30,31)21-16-14-18(2)15-17-21)19(3)27-28(25)20-10-6-5-7-11-20/h5-17H,4H2,1-3H3
- InChiKey: VTWDXACUUMBIDM-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-pyrazol-3-yl] 2-ethoxybenzoate
- 2-ethoxybenzoic acid [5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-3-pyrazolyl] ester
- 2-ethoxybenzoic acid [5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-pyrazol-3-yl] ester
- ZINC02865715
- CBKinase1_008904
- C263-0320
- CBKinase1_021304
- NCGC00106711-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Photinus pyralis | Luciferin 4-monooxygenase | Starlite/ChEMBL | No references |
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3722 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0029 | 0.0887 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3722 | 0.3421 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0994 | 1 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0029 | 0.0887 | 0.5 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.0029 | 0.0887 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0887 | 0.0449 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0994 | 0.5 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.7731 | 0.7622 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3722 | 1 |
| Mycobacterium ulcerans | long-chain-fatty-acid-CoA ligase | 0.0029 | 0.0887 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 1 | 1 |
| Mycobacterium tuberculosis | Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) | 0.0029 | 0.0887 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0994 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0994 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.0994 | 0.5 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0029 | 0.0887 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3722 | 0.3491 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0029 | 0.0887 | 0.0551 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0887 | 1 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3722 | 0.3491 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.7731 | 0.7647 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0887 | 0.0449 |
| Mycobacterium ulcerans | long-chain fatty-acid CoA ligase | 0.0029 | 0.0887 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0887 | 0.0449 |
| Entamoeba histolytica | acyl-coA synthetase, putative | 0.0029 | 0.0887 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3722 | 1 |
| Chlamydia trachomatis | acylglycerophosphoethanolamine acyltransferase | 0.0021 | 0.0458 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3722 | 1 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0029 | 0.0887 | 0.0551 |
| Mycobacterium ulcerans | long-chain-fatty-acid--CoA ligase | 0.0029 | 0.0887 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0887 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3722 | 0.3421 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3722 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.0994 | 0.0562 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3722 | 0.3491 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0994 | 0.0663 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0029 | 0.0887 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0994 | 1 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.0994 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.0994 | 1 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0029 | 0.0887 | 0.0551 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.7731 | 0.7622 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0029 | 0.0887 | 0.5 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0029 | 0.0887 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3722 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3722 | 0.3421 |
| Mycobacterium tuberculosis | Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) | 0.0021 | 0.0458 | 0.139 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0887 | 1 |
| Onchocerca volvulus | 0.0182 | 1 | 1 | |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3722 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 10.691 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 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) | 28.1838 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 112.2018 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | 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: CHEMBL1315435
- Search by Saint Jude
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.