Detailed information for compound 836558
Basic information
Technical information
- TDR Targets ID: 836558
- Name: N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzothia zol-6-yl)sulfonylamino]acetamide
- MW: 379.429 | Formula: C16H14FN3O3S2
-
H donors: 2
H acceptors: 4
LogP: 2.75
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1cccc(c1)F)CNS(=O)(=O)c1ccc2c(c1)sc(n2)C
- InChi: 1S/C16H14FN3O3S2/c1-10-19-14-6-5-13(8-15(14)24-10)25(22,23)18-9-16(21)20-12-4-2-3-11(17)7-12/h2-8,18H,9H2,1H3,(H,20,21)
- InChiKey: KAAYSLRNQBYMBZ-UHFFFAOYSA-N
Network
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Synonyms
- N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethanamide
- MLS000673172
- N~1~-(3-fluorophenyl)-N~2~-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]glycinamide
- SMR000314413
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | 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 |
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.2823 | 0.7658 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.359 | 1 |
| Loa Loa (eye worm) | Smad1 | 0.001 | 0.0316 | 0.0316 |
| Brugia malayi | MH1 domain containing protein | 0.001 | 0.0316 | 0.0316 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.2823 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.274 | 0.7404 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.274 | 0.7404 |
| Brugia malayi | MH2 domain containing protein | 0.001 | 0.0316 | 0.0316 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.2823 | 0.5 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.2823 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.2823 | 0.7658 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.274 | 0.7404 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.2823 | 0.5 |
| Brugia malayi | MH1 domain containing protein | 0.001 | 0.0316 | 0.0316 |
| Brugia malayi | MH2 domain containing protein | 0.001 | 0.0316 | 0.0316 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.2823 | 0.5 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.2486 | 0.5 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.2823 | 0.2823 |
| Brugia malayi | Smad1 | 0.001 | 0.0316 | 0.0316 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 1 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.2823 | 0.7658 |
| Loa Loa (eye worm) | MH1 domain-containing protein | 0.001 | 0.0316 | 0.0316 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.359 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.359 | 1 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.2823 | 0.5 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.2823 | 0.2823 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.2823 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.359 | 1 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.2823 | 0.5 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.001 | 0.0316 | 0.0316 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.2823 | 0.5 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.359 | 0.359 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.2823 | 0.7658 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.359 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.359 | 0.359 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.359 | 1 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.2486 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.359 | 1 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.274 | 0.274 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.2823 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.2823 | 0.5 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.274 | 0.7404 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.2995 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) | = 5.0119 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) | 5.6234 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) | 11.2202 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 |
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: CHEMBL1431129
- 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.