Detailed information for compound 786948
Basic information
Technical information
- TDR Targets ID: 786948
- Name: N-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-quino line-6-sulfonamide
- MW: 316.375 | Formula: C16H16N2O3S
-
H donors: 2
H acceptors: 3
LogP: 1.95
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)Nc1cccc(c1)C
- InChi: 1S/C16H16N2O3S/c1-11-3-2-4-13(9-11)18-22(20,21)14-6-7-15-12(10-14)5-8-16(19)17-15/h2-4,6-7,9-10,18H,5,8H2,1H3,(H,17,19)
- InChiKey: FVLSXGNSQKPXJN-UHFFFAOYSA-N
Network
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Synonyms
- 2-keto-N-(3-methylphenyl)-3,4-dihydro-1H-quinoline-6-sulfonamide
- ZINC03907525
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | 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 |
|---|---|---|---|---|
| Entamoeba histolytica | pyruvate kinase, putative | 0.0028 | 0.5661 | 1 |
| Schistosoma mansoni | DNA polymerase eta | 0.0023 | 0.3957 | 0.1341 |
| Echinococcus granulosus | dna polymerase eta | 0.0023 | 0.3957 | 0.1341 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 0.5 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 1 | 1 |
| Trypanosoma brucei | unspecified product | 0.0023 | 0.3957 | 0.2987 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 0.3957 | 0.2987 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 1 | 0.5 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 1 | 1 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 1 | 1 |
| Echinococcus multilocularis | terminal deoxycytidyl transferase rev1 | 0.0023 | 0.3957 | 0.1341 |
| Loa Loa (eye worm) | pyruvate kinase-PB | 0.0028 | 0.5661 | 0.2821 |
| Schistosoma mansoni | rab geranylgeranyl transferase alpha subunit | 0.0023 | 0.3957 | 0.1341 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 1 | 1 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 1 | 1 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.004 | 1 | 1 |
| Brugia malayi | Pyruvate kinase, M2 isozyme | 0.004 | 1 | 1 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 1 | 1 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Echinococcus granulosus | dna polymerase kappa | 0.0023 | 0.3957 | 0.1341 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 1 | 1 |
| Echinococcus multilocularis | dna polymerase kappa | 0.0023 | 0.3957 | 0.1341 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 1 | 1 |
| Leishmania major | pyruvate kinase | 0.004 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 0.3957 | 0.2987 |
| Echinococcus multilocularis | dna polymerase eta | 0.0023 | 0.3957 | 0.1341 |
| Schistosoma mansoni | terminal deoxycytidyl transferase | 0.0023 | 0.3957 | 0.1341 |
| Leishmania major | pyruvate kinase | 0.004 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0023 | 0.3957 | 0.2987 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.5661 | 0.2821 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0023 | 0.3957 | 0.3957 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 1 | 1 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0.3957 | 0.1341 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 0.3957 | 0.2987 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 1 | 1 |
| Echinococcus granulosus | terminal deoxycytidyl transferase rev1 | 0.0023 | 0.3957 | 0.1341 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 1 | 0.5 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.6979 | 0.5671 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 0.3957 | 0.2987 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 1 | 1 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 1 | 1 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0023 | 0.3957 | 0.3957 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 0.25 uM | Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay | ChEMBL. | 21958545 |
| Emax (binding) | = 101 % | Activation of human PKM2 assessed as ATP product formation at 57 uM after 1 hr by luminescent pyruvate-kinase luciferase coupled assay | ChEMBL. | 21958545 |
| Potency (functional) | 1.6511 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) | 1.8338 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) | 1.8338 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) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (functional) | 6.3096 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] | 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: CHEMBL1311880
- Search by Saint Jude
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.