Detailed information for compound 1422054
Basic information
Technical information
- TDR Targets ID: 1422054
- Name: [3-(hydroxymethyl)-3-[(2-methylphenyl)methyl] piperidin-1-yl]-(5-methoxyfuran-2-yl)methanon e
- MW: 343.417 | Formula: C20H25NO4
-
H donors: 1
H acceptors: 2
LogP: 3.33
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OCC1(CCCN(C1)C(=O)c1ccc(o1)OC)Cc1ccccc1C
- InChi: 1S/C20H25NO4/c1-15-6-3-4-7-16(15)12-20(14-22)10-5-11-21(13-20)19(23)17-8-9-18(24-2)25-17/h3-4,6-9,22H,5,10-14H2,1-2H3
- InChiKey: XGVPMLHZYRIOOO-UHFFFAOYSA-N
Network
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Synonyms
- [3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]-1-piperidyl]-(5-methoxy-2-furyl)methanone
- [3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]-1-piperidinyl]-(5-methoxy-2-furyl)methanone
- (5-methoxy-2-furyl)-[3-(2-methylbenzyl)-3-methylol-1-piperidyl]methanone
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Echinococcus granulosus | tar DNA binding protein | 0.0062 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.1896 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.002 | 0.1244 | 0.656 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.1896 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.1896 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.1896 | 0.0745 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.1896 | 0.5 |
| Trypanosoma brucei | unspecified product | 0.002 | 0.1244 | 0.656 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0062 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0062 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.002 | 0.1244 | 0.656 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.1896 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.002 | 0.1244 | 0.656 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0062 | 1 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.1896 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.1896 | 0.0745 |
| Brugia malayi | TAR-binding protein | 0.0062 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.1896 | 0.0745 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.1896 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.1896 | 0.0745 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0062 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0062 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0062 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0062 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0062 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.1896 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0062 | 1 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.1896 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.1896 | 0.5 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.1896 | 0.5 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.1896 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.1896 | 0.0745 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1244 | 0.656 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.1896 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0062 | 1 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.1896 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.002 | 0.1244 | 0.656 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.1896 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.1896 | 0.0745 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.6834 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.3753 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) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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) | 50.1187 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | 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: CHEMBL1556198
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.