Detailed information for compound 1471235
Basic information
Technical information
- TDR Targets ID: 1471235
- Name: 4-methyl-N-[3-(methyl-methylsulfonylamino)phe nyl]-3-nitrobenzenesulfonamide
- MW: 399.442 | Formula: C15H17N3O6S2
-
H donors: 1
H acceptors: 6
LogP: 1.79
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: [O-][N+](=O)c1cc(ccc1C)S(=O)(=O)Nc1cccc(c1)N(S(=O)(=O)C)C
- InChi: 1S/C15H17N3O6S2/c1-11-7-8-14(10-15(11)18(19)20)26(23,24)16-12-5-4-6-13(9-12)17(2)25(3,21)22/h4-10,16H,1-3H3
- InChiKey: PNTHFFAHSWUOHI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-methyl-N-[3-(methyl-methylsulfonyl-amino)phenyl]-3-nitro-benzenesulfonamide
- N-[3-(mesyl-methyl-amino)phenyl]-4-methyl-3-nitro-benzenesulfonamide
- STK140835
- 4-methyl-N-{3-[methyl(methylsulfonyl)amino]phenyl}-3-nitrobenzenesulfonamide
- MLS000621652
- SMR000299833
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0033 | 0.5 |
| Brugia malayi | Muscleblind-like protein | 0.018 | 0.0324 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0033 | 0.5 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.0116 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0033 | 0.0671 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0081 | 0.6969 |
| Echinococcus multilocularis | muscleblind protein | 0.018 | 0.0324 | 0.0324 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.0116 | 0.0116 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0081 | 0.6969 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0033 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.0324 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0116 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0081 | 0.0081 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0033 | 0.5 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0033 | 0.5 |
| Mycobacterium tuberculosis | Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) | 0.5163 | 1 | 1 |
| Mycobacterium ulcerans | thymidine phosphorylase | 0.5163 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0081 | 0.6969 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0081 | 0.0081 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0081 | 0.1654 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0081 | 0.2214 |
| Mycobacterium leprae | Probable anthranilate phosphoribosyltransferase TrpD | 0.1457 | 0.2804 | 0.5 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.018 | 0.0324 | 0.0324 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0081 | 0.0081 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0081 | 0.0081 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.0116 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0116 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.0324 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.0116 | 0.0116 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.0033 | 0.5 |
| Echinococcus granulosus | muscleblind protein | 0.018 | 0.0324 | 0.0324 |
| Echinococcus multilocularis | thymidine phosphorylase | 0.5163 | 1 | 1 |
| Mycobacterium ulcerans | anthranilate phosphoribosyltransferase | 0.1457 | 0.2804 | 0.2719 |
| Mycobacterium tuberculosis | Probable anthranilate phosphoribosyltransferase TrpD | 0.1457 | 0.2804 | 0.2719 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.8526 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) | 2.5119 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) | 3.1623 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.9433 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 (binding) | 7.9433 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 32.6294 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | 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 |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1534908
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.