Detailed information for compound 1924517
Basic information
Technical information
- Name: Unnamed compound
- MW: 503.54 | Formula: C20H23F2N3O6S2
-
H donors: 1
H acceptors: 5
LogP: 1.39
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: COc1cc(F)c(c(c1)F)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)c1cccc(c1)NC(=O)C
- InChi: 1S/C20H23F2N3O6S2/c1-14(26)23-15-5-3-6-17(11-15)32(27,28)24-7-4-8-25(10-9-24)33(29,30)20-18(21)12-16(31-2)13-19(20)22/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,23,26)
- InChiKey: DALRXKPDGJTDEV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | pyruvate kinase, muscle | 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | pyruvate kinase | pyruvate kinase, muscle | 605 aa | 521 aa | 34.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Giardia lamblia | Pyruvate kinase | 0.004 | 0.8611 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.8611 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 0.8611 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8611 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 1 | 1 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 0.8611 | 0.5 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 0.8611 | 0.5 |
| Leishmania major | pyruvate kinase | 0.004 | 0.8611 | 0.5 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 0.8611 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 1 | 1 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.8611 | 0.5 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 0.8611 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8611 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.8611 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8611 | 0.5 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8611 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Leishmania major | pyruvate kinase | 0.004 | 0.8611 | 0.5 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8611 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 0.8611 | 0.5 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8611 | 1 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.004 | 0.8611 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.4884 | 0.4884 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 1 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 1 | 1 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.8611 | 0.5 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.8611 | 0.5 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 0.8611 | 1 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 0.8611 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 2.9063 um | PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ] | ChEMBL. | No reference |
| Potency (functional) | 2.9063 uM | PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 16.3601 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | 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: CHEMBL3392473
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.