Detailed information for compound 1255225
Basic information
Technical information
- TDR Targets ID: 1255225
- Name: 3-(3,5-dimethylpyrazol-1-yl)-6-phenyl-7H-[1,2 ,4]triazolo[3,4-b][1,3,4]thiadiazine
- MW: 310.377 | Formula: C15H14N6S
-
H donors: 0
H acceptors: 3
LogP: 3.02
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cc(n(n1)c1nnc2n1N=C(CS2)c1ccccc1)C
- InChi: 1S/C15H14N6S/c1-10-8-11(2)20(18-10)14-16-17-15-21(14)19-13(9-22-15)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
- InChiKey: KXZFAXRVIUAZFK-UHFFFAOYSA-N
Network
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Synonyms
- 3-(3,5-dimethyl-1-pyrazolyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- ZINC00461052
- 3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- MLS000063441
- SMR000072098
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | fructose-1,6-bisphosphatase | 0.0469 | 1 | 1 |
| Echinococcus granulosus | fructose 16 bisphosphatase 1 | 0.0469 | 1 | 1 |
| Schistosoma mansoni | fructose-16-bisphosphatase-related | 0.0469 | 1 | 1 |
| Toxoplasma gondii | fructose-bisphospatase II | 0.0469 | 1 | 1 |
| Echinococcus multilocularis | fructose 1,6 bisphosphatase 1 | 0.0469 | 1 | 1 |
| Onchocerca volvulus | 0.006 | 0 | 0.5 | |
| Leishmania major | 0.0469 | 1 | 0.5 | |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.0469 | 1 | 1 |
| Trypanosoma brucei | fructose-1,6-bisphosphatase | 0.0469 | 1 | 1 |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.0469 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 64 uM | PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782] | ChEMBL. | No reference |
| Potency (functional) | 5.6234 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 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) | = 14.1254 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) | = 35.4813 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) | 50.1187 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Saccharomyces cerevisiae | 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: CHEMBL1340959
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.