Detailed information for compound 1321712
Basic information
Technical information
- TDR Targets ID: 1321712
- Name: ethyl 1-[1-[[3-methyl-5-[(E)-2-(4-methylpheny l)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin e-4-carbonyl]piperidine-3-carboxylate
- MW: 529.648 | Formula: C27H35N3O6S
-
H donors: 0
H acceptors: 5
LogP: 3.25
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)S(=O)(=O)c1c(onc1C)/C=C/c1ccc(cc1)C
- InChi: 1S/C27H35N3O6S/c1-4-35-27(32)23-6-5-15-29(18-23)26(31)22-13-16-30(17-14-22)37(33,34)25-20(3)28-36-24(25)12-11-21-9-7-19(2)8-10-21/h7-12,22-23H,4-6,13-18H2,1-3H3/b12-11+
- InChiKey: WWZGXSWGNVIVEI-VAWYXSNFSA-N
Network
Hover on a compound node to display the structore
Synonyms
- ethyl 1-[1-[3-methyl-5-[(E)-2-(4-methylphenyl)vinyl]isoxazol-4-yl]sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
- 1-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)vinyl]-4-isoxazolyl]sulfonyl]-4-piperidinyl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester
- 1-[1-[3-methyl-5-[(E)-2-(4-methylphenyl)vinyl]isoxazol-4-yl]sulfonylpiperidine-4-carbonyl]nipecotic acid ethyl ester
- ethyl 1-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]carbonylpiperidine-3-carboxylate
- G637-0584
- NCGC00132547-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma cruzi | cysteine peptidase, putative | 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.0397 | 0.0116 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.0397 | 0.0116 |
| Giardia lamblia | NADH oxidase lateral transfer candidate | 0.002 | 0.0371 | 0.5 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0397 | 0.0076 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0397 | 0.1534 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0057 | 0.2584 | 1 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0057 | 0.2584 | 0.6518 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.0397 | 0.0397 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.0397 | 0.1534 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.0397 | 0.0116 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.0397 | 0.0116 |
| Toxoplasma gondii | cathepsin CPL | 0.002 | 0.0397 | 0.0116 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0057 | 0.2584 | 0.2985 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.0397 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0397 | 0.1534 |
| Onchocerca volvulus | 0.002 | 0.0397 | 1 | |
| Onchocerca volvulus | 0.002 | 0.0397 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.0397 | 0.1534 |
| Plasmodium falciparum | thioredoxin reductase | 0.0057 | 0.2584 | 1 |
| Mycobacterium tuberculosis | Probable reductase | 0.013 | 0.6924 | 0.8837 |
| Plasmodium falciparum | glutathione reductase | 0.0057 | 0.2584 | 1 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0145 | 0.7786 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0397 | 0.1534 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0397 | 0.1534 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.013 | 0.6924 | 0.8837 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.0397 | 1 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.2789 | 0.712 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.0397 | 0.1534 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3767 | 1 |
| Brugia malayi | Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein | 0.0015 | 0.0059 | 0.0229 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.0397 | 0.0116 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0397 | 0.0076 |
| Onchocerca volvulus | 0.002 | 0.0397 | 1 | |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.013 | 0.6924 | 0.8837 |
| Brugia malayi | glutathione reductase | 0.0057 | 0.2584 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.0397 | 0.0116 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.013 | 0.6924 | 0.8837 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0397 | 0.1534 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.002 | 0.0371 | 0.5 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0145 | 0.7786 | 1 |
| Trichomonas vaginalis | mercuric reductase, putative | 0.002 | 0.0371 | 0.9353 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.002 | 0.0371 | 0.5 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3767 | 1 |
| Onchocerca volvulus | 0.002 | 0.0397 | 1 | |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.0397 | 0.1534 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.0397 | 0.1534 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.0397 | 0.1534 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 0.3767 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0397 | 0.0076 |
| Treponema pallidum | NADH oxidase | 0.002 | 0.0371 | 0.5 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0057 | 0.2584 | 1 |
| Toxoplasma gondii | thioredoxin reductase | 0.0057 | 0.2584 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0397 | 0.0076 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.0397 | 0.1534 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.0397 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3767 | 1 |
| Brugia malayi | Thioredoxin reductase | 0.0057 | 0.2584 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0145 | 0.7786 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.0397 | 1 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.002 | 0.0371 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.0397 | 0.0116 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.0397 | 0.0116 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0057 | 0.2584 | 1 |
| Trichomonas vaginalis | glutathione reductase, putative | 0.002 | 0.0371 | 0.9353 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.0397 | 0.0116 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Onchocerca volvulus | 0.002 | 0.0397 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Brugia malayi | alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase | 0.0015 | 0.0059 | 0.0229 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase | 0.002 | 0.0371 | 0.5 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.013 | 0.6924 | 0.8837 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3767 | 1 |
| Plasmodium vivax | glutathione reductase, putative | 0.0057 | 0.2584 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0057 | 0.2584 | 1 |
| Schistosoma mansoni | dihydrolipoamide dehydrogenase | 0.002 | 0.0371 | 0.0371 |
| Leishmania major | trypanothione reductase | 0.0057 | 0.2584 | 0.6518 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.0397 | 0.0076 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.3371 | 0.8832 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.0397 | 0.1534 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.0397 | 0.1534 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.0397 | 0.1534 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase, LpdB | 0.002 | 0.0371 | 0.5 |
| Mycobacterium ulcerans | flavoprotein disulfide reductase | 0.002 | 0.0371 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3767 | 1 |
| Trypanosoma brucei | trypanothione reductase | 0.0057 | 0.2584 | 0.6518 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.0397 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.0397 | 0.0116 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0145 | 0.7786 | 1 |
| Echinococcus granulosus | dihydrolipoamide dehydrogenase | 0.002 | 0.0371 | 0.1435 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.0397 | 0.0076 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.0397 | 0.1534 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Leishmania major | cysteine peptidase A (CPA) | 0.002 | 0.0397 | 0.0076 |
| Onchocerca volvulus | 0.002 | 0.0397 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3767 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.013 | 0.6924 | 0.8837 |
| Onchocerca volvulus | 0.002 | 0.0397 | 1 | |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.0397 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.0397 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3767 | 1 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.0397 | 0.0116 |
| Brugia malayi | dihydrolipoyl dehydrogenase, mitochondrial precursor, putative | 0.002 | 0.0371 | 0.1435 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.0397 | 0.0397 |
| Loa Loa (eye worm) | glutathione reductase | 0.0057 | 0.2584 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.5119 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 6.3096 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 89.1251 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1454731
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.