Detailed information for compound 1595580
Basic information
Technical information
- Name: Unnamed compound
- MW: 359.443 | Formula: C18H21N3O3S
-
H donors: 3
H acceptors: 3
LogP: 2.85
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CNc1cc2NC(=O)CCc2cc1S(=O)(=O)Nc1ccc(c(c1)C)C
- InChi: 1S/C18H21N3O3S/c1-11-4-6-14(8-12(11)2)21-25(23,24)17-9-13-5-7-18(22)20-15(13)10-16(17)19-3/h4,6,8-10,19,21H,5,7H2,1-3H3,(H,20,22)
- InChiKey: RDJVVXIZIXTZEL-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | pyruvate kinase, muscle | Starlite/ChEMBL | 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 |
|---|---|---|---|---|
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 0.8611 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8611 | 0.5 |
| Leishmania major | pyruvate kinase | 0.004 | 0.8611 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.8611 | 0.5 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8611 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.8611 | 0.5 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 0.8611 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.8611 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8611 | 0.5 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 0.8611 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.4884 | 0.4884 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 0.8611 | 1 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 0.8611 | 1 |
| Trypanosoma brucei | pyruvate kinase 1, 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 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8611 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.8611 | 1 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.8611 | 0.5 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 0.8611 | 0.5 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 0.8611 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.8611 | 0.5 |
| Leishmania major | pyruvate kinase | 0.004 | 0.8611 | 0.5 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.8611 | 0.5 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 0.8611 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 0.8611 | 0.5 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.8611 | 0.8611 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 0.44 uM | Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay | ChEMBL. | 21958545 |
| Emax (binding) | = 102 % | Activation of human PKM2 assessed as ATP product formation at 57 mM after 1 hr by luminescent pyruvate kinase-luciferase coupled assay | ChEMBL. | 21958545 |
| Potency (functional) | 0.3261 uM | PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Pyruvate Kinase M2 isoform: for Probe SAR. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.3078 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| T1/2 (ADMET) | = 19.1 min | Half life in mouse liver microsomes at 2 uM after 2 mins by LC/MS/MS analysis | ChEMBL. | 21958545 |
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: CHEMBL1939098
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.