Detailed information for compound 806425
Basic information
Technical information
- TDR Targets ID: 806425
- Name: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(4- methoxyphenyl)amino]-N-(2-ethylphenyl)acetami de
- MW: 442.531 | Formula: C22H26N4O4S
-
H donors: 2
H acceptors: 4
LogP: 3.39
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)N(S(=O)(=O)c1c(C)n[nH]c1C)CC(=O)Nc1ccccc1CC
- InChi: 1S/C22H26N4O4S/c1-5-17-8-6-7-9-20(17)23-21(27)14-26(18-10-12-19(30-4)13-11-18)31(28,29)22-15(2)24-25-16(22)3/h6-13H,5,14H2,1-4H3,(H,23,27)(H,24,25)
- InChiKey: ZYQXVYOGRGLNDA-UHFFFAOYSA-N
Network
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Synonyms
- 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(4-methoxyphenyl)amino]-N-(2-ethylphenyl)ethanamide
- NCGC00109115-01
- C517-2468
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | survival motor neuron protein 1 | Get druggable targets OG5_132873 | All targets in OG5_132873 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132873 | All targets in OG5_132873 |
| Echinococcus granulosus | survival motor neuron protein 1 | Get druggable targets OG5_132873 | All targets in OG5_132873 |
| Echinococcus granulosus | tumor protein p63 | Get druggable targets OG5_140038 | All targets in OG5_140038 |
| Brugia malayi | hypothetical protein | Get druggable targets OG5_132873 | All targets in OG5_132873 |
| Echinococcus multilocularis | tumor protein p63 | Get druggable targets OG5_140038 | All targets in OG5_140038 |
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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.1273 | 0.6542 |
| Giardia lamblia | CAMP-specific 3,5-cyclic phosphodiesterase 4B | 0.0054 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0032 | 0.0252 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0035 | 0.0273 |
| Onchocerca volvulus | 0.006 | 0.0032 | 0.0119 | |
| Mycobacterium tuberculosis | Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) | 0.1873 | 1 | 0.5 |
| Schistosoma mansoni | cellular tumor antigen P53 | 0.006 | 0.0032 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0035 | 0.0086 |
| Toxoplasma gondii | pantoate-beta-alanine ligase | 0.1873 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.1273 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 0.0707 | 0.5551 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0035 | 0.0086 |
| Echinococcus multilocularis | tumor protein p63 | 0.0408 | 0.1947 | 1 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.1273 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.0024 | 0.7466 |
| Onchocerca volvulus | 0.0182 | 0.0707 | 1 | |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.0024 | 0.7466 |
| Mycobacterium ulcerans | pantoate--beta-alanine ligase | 0.1873 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0035 | 0.0273 |
| Echinococcus granulosus | tumor protein p63 | 0.0408 | 0.1947 | 1 |
| Brugia malayi | hypothetical protein | 0.0182 | 0.0707 | 0.5465 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.1273 | 0.6542 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.5119 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) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 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 for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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: CHEMBL1434704
- 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.