Detailed information for compound 1297233
Basic information
Technical information
- TDR Targets ID: 1297233
- Name: ethyl 1-(quinoxalin-6-ylcarbamoyl)piperidine- 4-carboxylate
- MW: 328.366 | Formula: C17H20N4O3
-
H donors: 1
H acceptors: 4
LogP: 1.11
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)C1CCN(CC1)C(=O)Nc1ccc2c(c1)nccn2
- InChi: 1S/C17H20N4O3/c1-2-24-16(22)12-5-9-21(10-6-12)17(23)20-13-3-4-14-15(11-13)19-8-7-18-14/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3,(H,20,23)
- InChiKey: PQDJAYDWWZKETI-UHFFFAOYSA-N
Network
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Synonyms
- 1-[oxo-(6-quinoxalinylamino)methyl]-4-piperidinecarboxylic acid ethyl ester
- 1-(quinoxalin-6-ylcarbamoyl)isonipecotic acid ethyl ester
- MLS000527499
- Oprea1_814325
- ZINC00303135
- SMR000117973
- Oprea1_424362
- 1-(Quinoxalin-6-ylcarbamoyl)-piperidine-4-carboxylic acid ethyl ester
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | 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 |
|---|---|---|---|---|
| Leishmania major | trypanothione reductase | 0.0057 | 0.254 | 1 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0057 | 0.254 | 1 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.002 | 0.0313 | 0.5 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0057 | 0.254 | 1 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0145 | 0.7773 | 1 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0145 | 0.7773 | 1 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.013 | 0.6906 | 0.8837 |
| Plasmodium falciparum | thioredoxin reductase | 0.0057 | 0.254 | 1 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase, LpdB | 0.002 | 0.0313 | 0.5 |
| Giardia lamblia | NADH oxidase lateral transfer candidate | 0.002 | 0.0313 | 0.5 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0057 | 0.254 | 1 |
| Brugia malayi | Thioredoxin reductase | 0.0057 | 0.254 | 1 |
| Mycobacterium tuberculosis | Probable reductase | 0.013 | 0.6906 | 0.8837 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.002 | 0.0313 | 0.5 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0057 | 0.254 | 0.2985 |
| Plasmodium falciparum | glutathione reductase | 0.0057 | 0.254 | 1 |
| Trichomonas vaginalis | mercuric reductase, putative | 0.002 | 0.0313 | 0.5 |
| Treponema pallidum | NADH oxidase | 0.002 | 0.0313 | 0.5 |
| Mycobacterium ulcerans | flavoprotein disulfide reductase | 0.002 | 0.0313 | 0.5 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.013 | 0.6906 | 0.8837 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0057 | 0.254 | 0.5 |
| Toxoplasma gondii | thioredoxin reductase | 0.0057 | 0.254 | 1 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase | 0.002 | 0.0313 | 0.5 |
| Brugia malayi | glutathione reductase | 0.0057 | 0.254 | 1 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0057 | 0.254 | 1 |
| Brugia malayi | dihydrolipoyl dehydrogenase, mitochondrial precursor, putative | 0.002 | 0.0313 | 0.1234 |
| Plasmodium vivax | glutathione reductase, putative | 0.0057 | 0.254 | 1 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.002 | 0.0313 | 0.5 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.013 | 0.6906 | 0.8837 |
| Trypanosoma brucei | trypanothione reductase | 0.0057 | 0.254 | 1 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0145 | 0.7773 | 1 |
| Loa Loa (eye worm) | glutathione reductase | 0.0057 | 0.254 | 0.5 |
| Trichomonas vaginalis | glutathione reductase, putative | 0.002 | 0.0313 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0145 | 0.7773 | 1 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.013 | 0.6906 | 0.8837 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.013 | 0.6906 | 0.8837 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 2.5119 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (binding) | 22.3872 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 26.8545 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | 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 |
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: CHEMBL1410646
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.