Detailed information for compound 1415436
Basic information
Technical information
- TDR Targets ID: 1415436
- Name: 3,4-dimethoxy-N-[4-(trifluoromethyl)phenyl]be nzenesulfonamide
- MW: 361.336 | Formula: C15H14F3NO4S
-
H donors: 1
H acceptors: 2
LogP: 3.27
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1OC)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
- InChi: 1S/C15H14F3NO4S/c1-22-13-8-7-12(9-14(13)23-2)24(20,21)19-11-5-3-10(4-6-11)15(16,17)18/h3-9,19H,1-2H3
- InChiKey: UJVAMRJVZZCHNZ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- SMR000076634
- ZINC01119405
- MLS000097120
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | arachidonate 15-lipoxygenase | 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 | inositol monophosphatase | 0.0045 | 0.1748 | 0.1352 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.808 | 1 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.808 | 1 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.808 | 1 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.1748 | 0.1693 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.7581 | 0.9346 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.808 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.808 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.7581 | 0.9346 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.1748 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.808 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.808 | 1 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.0067 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.808 | 0.7988 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.1748 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.808 | 0.7673 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.808 | 1 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.808 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.808 | 1 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.808 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.808 | 0.7673 |
| Schistosoma mansoni | lipoxygenase | 0.0067 | 1 | 1 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.808 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.808 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.808 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.1748 | 0.5 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.1748 | 0.1693 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.808 | 0.7673 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.808 | 0.7673 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.808 | 1 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.808 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.7581 | 0.9346 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.7581 | 0.9346 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.1748 | 0.1352 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.9362 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) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 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) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (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) | 35.4813 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1550252
Bibliographic References
No literature references available for this target.
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