Detailed information for compound 1374233
Basic information
Technical information
- TDR Targets ID: 1374233
- Name: 1-(phenylmethyl)-4-[(5-phenyl-1,3,4-oxadiazol -2-yl)methyl]piperazine
- MW: 334.415 | Formula: C20H22N4O
-
H donors: 0
H acceptors: 2
LogP: 2.59
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: c1ccc(cc1)CN1CCN(CC1)Cc1nnc(o1)c1ccccc1
- InChi: 1S/C20H22N4O/c1-3-7-17(8-4-1)15-23-11-13-24(14-12-23)16-19-21-22-20(25-19)18-9-5-2-6-10-18/h1-10H,11-16H2
- InChiKey: PQAOSMFYTVFYMA-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-(benzyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
- MLS000624562
- SMR000323507
- ST5129689
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 | PAB1-binding protein , putative | 0.003 | 0 | 0.5 |
| Brugia malayi | GH02984p | 0.0167 | 0.2188 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0167 | 0.2188 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0167 | 0.2188 | 1 |
| Echinococcus granulosus | solute carrier family 5 | 0.0654 | 1 | 1 |
| Schistosoma mansoni | inositol transporter | 0.0654 | 1 | 1 |
| Onchocerca volvulus | 0.0167 | 0.2188 | 0.5 | |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | sodium:glucose cotransporter 2 | 0.0654 | 1 | 1 |
| Echinococcus multilocularis | solute carrier family 5 | 0.0654 | 1 | 1 |
| Toxoplasma gondii | transporter, solute:sodium symporter (SSS) family protein | 0.0167 | 0.2188 | 1 |
| Schistosoma mansoni | inositol transporter | 0.0654 | 1 | 1 |
| Echinococcus multilocularis | sodium:myo inositol cotransporter | 0.0654 | 1 | 1 |
| Echinococcus granulosus | sodium:myo inositol cotransporter | 0.0654 | 1 | 1 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0 | 0.5 |
| Brugia malayi | Sodium:solute symporter family protein | 0.0167 | 0.2188 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0 | 0.5 |
| Echinococcus multilocularis | sodium:glucose cotransporter 2 | 0.0654 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | = 0 % | Activity of human recombinant CYP1A2 assessed as enzyme contribution towards compound metabolism at 37 degC | ChEMBL. | 22185670 |
| Activity (ADMET) | = 1.2 % | Activity of human recombinant CYP2C9 assessed as enzyme contribution towards compound metabolism at 37 degC | ChEMBL. | 22185670 |
| Activity (ADMET) | = 1.5 % | Activity of human recombinant CYP2C8 assessed as enzyme contribution towards compound metabolism at 37 degC | ChEMBL. | 22185670 |
| Activity (ADMET) | = 1.7 % | Activity of human recombinant CYP2D6 assessed as enzyme contribution towards compound metabolism at 37 degC | ChEMBL. | 22185670 |
| Activity (ADMET) | = 3.2 % | Activity of human recombinant CYP2C19 assessed as enzyme contribution towards compound metabolism at 37 degC | ChEMBL. | 22185670 |
| Activity (ADMET) | = 92 % | Activity of human recombinant CYP3A4 assessed as enzyme contribution towards compound metabolism at 37 degC | ChEMBL. | 22185670 |
| IC50 (ADMET) | > 20 uM | Inhibition of human recombinant CYP1A2 coexpressed in Escherichia coli using phenacetin as probe | ChEMBL. | 22185670 |
| IC50 (ADMET) | > 20 uM | Inhibition of human recombinant CYP2C19 coexpressed in Escherichia coli | ChEMBL. | 22185670 |
| IC50 (ADMET) | > 20 uM | Inhibition of human recombinant CYP2C9 coexpressed in Escherichia coli | ChEMBL. | 22185670 |
| IC50 (ADMET) | > 20 uM | Inhibition of human recombinant CYP2C8 coexpressed in Escherichia coli | ChEMBL. | 22185670 |
| IC50 (ADMET) | > 20 uM | Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli | ChEMBL. | 22185670 |
| IC50 (ADMET) | > 20 uM | Inhibition of human recombinant CYP3A4 coexpressed in Escherichia coli | ChEMBL. | 22185670 |
| IC50 (binding) | = 27.3 uM | Inhibition of human ERG channel expressed in CHO cells by patch clamp assay | ChEMBL. | 22185670 |
| Potency (functional) | 0.631 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 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 |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | = 100 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
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: CHEMBL1504335
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.