Detailed information for compound 766614
Basic information
Technical information
- TDR Targets ID: 766614
- Name: N,N-dimethyl-4-(2-pyridin-3-yl-1,3-thiazol-4- yl)benzenesulfonamide
- MW: 345.439 | Formula: C16H15N3O2S2
-
H donors: 0
H acceptors: 4
LogP: 2.36
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CN(S(=O)(=O)c1ccc(cc1)c1csc(n1)c1cccnc1)C
- InChi: 1S/C16H15N3O2S2/c1-19(2)23(20,21)14-7-5-12(6-8-14)15-11-22-16(18-15)13-4-3-9-17-10-13/h3-11H,1-2H3
- InChiKey: OJDVGBGSOPBGPJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N,N-dimethyl-4-[2-(3-pyridyl)thiazol-4-yl]benzenesulfonamide
- N,N-dimethyl-4-[2-(3-pyridyl)-4-thiazolyl]benzenesulfonamide
- N,N-dimethyl-4-[2-(3-pyridinyl)-1,3-thiazol-4-yl]benzenesulfonamide
- SMR000299304
- ZINC00213208
- EU-0083016
- MLS000627034
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | fatty acid synthase | 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE | 0.002 | 0.2056 | 0.2941 |
| Onchocerca volvulus | 0.0052 | 0.8448 | 0.9285 | |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | AMP-binding enzyme family protein | 0.0028 | 0.3673 | 0.3076 |
| Mycobacterium tuberculosis | Probable thioesterase TesA | 0.0025 | 0.3075 | 0.4398 |
| Echinococcus granulosus | GPCR family 2 | 0.0019 | 0.1892 | 0.5 |
| Mycobacterium tuberculosis | Probable multifunctional mycocerosic acid synthase membrane-associated Mas | 0.0032 | 0.443 | 0.6337 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks5 | 0.0029 | 0.3881 | 0.5551 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks8 | 0.0025 | 0.2983 | 0.4267 |
| Mycobacterium tuberculosis | Polyketide synthase Pks13 | 0.0045 | 0.6992 | 1 |
| Toxoplasma gondii | type I fatty acid synthase, putative | 0.0032 | 0.443 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.1892 | 0.1126 |
| Mycobacterium leprae | PROBABLE THIOESTERASE TESA | 0.0025 | 0.3075 | 0.4398 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.6247 | 0.5371 |
| Brugia malayi | Beta-ketoacyl synthase, N-terminal domain containing protein | 0.003 | 0.4062 | 0.2677 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.4062 | 0.581 |
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsA | 0.003 | 0.4062 | 0.581 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsC | 0.0032 | 0.443 | 0.6337 |
| Mycobacterium leprae | Probable polyketide synthase Pks1 | 0.0032 | 0.443 | 0.6337 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.1892 | 0.5 |
| Toxoplasma gondii | beta-ketoacyl synthase, N-terminal domain-containing protein | 0.002 | 0.1982 | 0.2574 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC | 0.0032 | 0.443 | 0.6337 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.4062 | 0.581 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.1458 | 0.0651 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.1892 | 0.1126 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | fatty acid synthase | 0.003 | 0.3983 | 0.3415 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.4062 | 0.581 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks7 | 0.0032 | 0.443 | 0.6337 |
| Toxoplasma gondii | type I fatty acid synthase, putative | 0.0021 | 0.2356 | 0.3708 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.8089 | 0.7909 |
| Mycobacterium tuberculosis | Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) | 0.0028 | 0.3673 | 0.5254 |
| Mycobacterium tuberculosis | Polyketide synthase Pks2 | 0.0029 | 0.3881 | 0.5551 |
| Mycobacterium leprae | Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas | 0.0032 | 0.443 | 0.6337 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsD | 0.003 | 0.4062 | 0.581 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.1892 | 0.5 |
| Brugia malayi | oxidoreductase, zinc-binding dehydrogenase family protein | 0.0057 | 0.9366 | 0.9218 |
| Mycobacterium ulcerans | multifunctional mycocerosic acid synthase membrane-associated Mas | 0.0032 | 0.443 | 0.6337 |
| Mycobacterium ulcerans | polyketide synthase Pks13 | 0.0045 | 0.6992 | 1 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsB | 0.0024 | 0.2905 | 0.4155 |
| Mycobacterium tuberculosis | Probable membrane bound polyketide synthase Pks6 | 0.0045 | 0.6992 | 1 |
| Mycobacterium ulcerans | thioesterase | 0.0025 | 0.3075 | 0.4398 |
| Mycobacterium ulcerans | polyketide synthase | 0.0032 | 0.443 | 0.6337 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD | 0.003 | 0.4062 | 0.581 |
| Mycobacterium leprae | Polyketide synthase Pks13 | 0.0045 | 0.6992 | 1 |
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsD | 0.003 | 0.4062 | 0.581 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.1892 | 0.5 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks9 | 0.0017 | 0.1507 | 0.2155 |
| Mycobacterium tuberculosis | Polyketide synthetase MbtC (polyketide synthase) | 0.001 | 0.0176 | 0.0251 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB | 0.0024 | 0.2905 | 0.4155 |
| Mycobacterium tuberculosis | Polyketide synthase Pks12 | 0.0032 | 0.443 | 0.6337 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.6247 | 0.5893 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsE | 0.002 | 0.2056 | 0.2941 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0019 | 0.1892 | 0.5 |
| Mycobacterium ulcerans | polyketide synthase Pks9 | 0.002 | 0.2056 | 0.2941 |
| Mycobacterium ulcerans | thioesterase TesA | 0.0025 | 0.3075 | 0.4398 |
| Onchocerca volvulus | Fatty acid synthase homolog | 0.0054 | 0.8816 | 1 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0028 | 0.3673 | 0.2197 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsA | 0.0024 | 0.2905 | 0.4155 |
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsC | 0.003 | 0.4062 | 0.581 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks15 | 0.0012 | 0.0535 | 0.0765 |
| Mycobacterium ulcerans | polyketide synthase | 0.003 | 0.4062 | 0.581 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.6247 | 1 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks1 | 0.0022 | 0.2394 | 0.3424 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA | 0.003 | 0.4062 | 0.581 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.1892 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 3.34 uM | PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 5.21 uM | PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.6964 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) | 8.9125 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 23.9341 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 28.1838 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 |
|---|---|---|---|
| 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: CHEMBL1450502
- 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.