Detailed information for compound 1223229
Basic information
Technical information
- TDR Targets ID: 1223229
- Name: 3-methoxy-N-[5-(methyl-(phenylmethyl)sulfamoy l)-1,3,4-thiadiazol-2-yl]benzamide
- MW: 418.49 | Formula: C18H18N4O4S2
-
H donors: 1
H acceptors: 5
LogP: 2.48
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1)C(=O)Nc1nnc(s1)S(=O)(=O)N(Cc1ccccc1)C
- InChi: 1S/C18H18N4O4S2/c1-22(12-13-7-4-3-5-8-13)28(24,25)18-21-20-17(27-18)19-16(23)14-9-6-10-15(11-14)26-2/h3-11H,12H2,1-2H3,(H,19,20,23)
- InChiKey: PLDQCIJKXJSEEI-UHFFFAOYSA-N
Network
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Synonyms
- N-[5-(benzyl-methyl-sulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methoxy-benzamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Plasmodium berghei | glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | 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 |
|---|---|---|---|---|---|
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | glucose-6-phosphate 1-dehydrogenase, putative | 0.0113 | 0.4536 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 1 | 1 |
| Plasmodium vivax | glucose-6-phosphate 1-dehydrogenase, putative | 0.0123 | 0.5131 | 0.5 |
| Echinococcus multilocularis | geminin | 0.0205 | 1 | 1 |
| Schistosoma mansoni | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.4536 | 0.384 |
| Mycobacterium ulcerans | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.4536 | 1 |
| Treponema pallidum | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.4536 | 0.5 |
| Echinococcus granulosus | glucose 6 phosphate 1 dehydrogenase | 0.0113 | 0.4536 | 0.384 |
| Mycobacterium tuberculosis | Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) | 0.0039 | 0.0168 | 0.5 |
| Trichomonas vaginalis | glucosamine-6-phosphate isomerase, putative | 0.0123 | 0.5131 | 0.5 |
| Giardia lamblia | Glucose-6-phosphate 1-dehydrogenase | 0.0123 | 0.5131 | 0.5 |
| Trichomonas vaginalis | glucosamine-6-phosphate isomerase, putative | 0.0123 | 0.5131 | 0.5 |
| Plasmodium falciparum | glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | 0.0123 | 0.5131 | 1 |
| Echinococcus multilocularis | glucose 6 phosphate 1 dehydrogenase | 0.0113 | 0.4536 | 0.384 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 1 | 1 |
| Trypanosoma brucei | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.4536 | 0.5 |
| Toxoplasma gondii | glucose-6-phosphate 1-dehydrogenase | 0.0123 | 0.5131 | 1 |
| Chlamydia trachomatis | glucose-6-phosphate 1-dehydrogenase | 0.0113 | 0.4536 | 0.5 |
| Leishmania major | glucose-6-phosphate 1-dehydrogenase, putative | 0.0113 | 0.4536 | 0.5 |
| Trypanosoma cruzi | glucose-6-phosphate 1-dehydrogenase, putative | 0.0037 | 0.0064 | 0.0142 |
| Brugia malayi | glucose-6-phosphate dehydrogenase | 0.0113 | 0.4536 | 1 |
| Trichomonas vaginalis | 6-phosphogluconolactonase, putative | 0.0123 | 0.5131 | 0.5 |
| Loa Loa (eye worm) | glucose-6-phosphate dehydrogenase | 0.0113 | 0.4536 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 4.04 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (functional) | = 18.6 uM | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (functional) | > 80 uM | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| IC50 (functional) | > 80 uM | PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] | ChEMBL. | No reference |
| Potency (functional) | = 2.2387 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.1623 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) | 3.6898 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.0119 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.5821 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) | 18.526 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) | 50.1187 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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 |
|---|---|---|---|
| Saccharomyces cerevisiae | 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: CHEMBL1309972
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.