Detailed information for compound 1369885
Basic information
Technical information
- TDR Targets ID: 1369885
- Name: 1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl ]piperidin-1-yl]-2-phenylethanone
- MW: 409.496 | Formula: C24H28FN3O2
-
H donors: 0
H acceptors: 2
LogP: 2.96
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)Cc1ccccc1
- InChi: 1S/C24H28FN3O2/c25-21-6-8-22(9-7-21)26-14-16-28(17-15-26)24(30)20-10-12-27(13-11-20)23(29)18-19-4-2-1-3-5-19/h1-9,20H,10-18H2
- InChiKey: RWDJNTWJAYUGMU-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-piperidyl]-2-phenyl-ethanone
- 1-[4-[[4-(4-fluorophenyl)-1-piperazinyl]-oxomethyl]-1-piperidinyl]-2-phenylethanone
- 1-[4-[4-(4-fluorophenyl)piperazin-1-yl]carbonylpiperidin-1-yl]-2-phenyl-ethanone
- ZINC00783984
- MLS000113350
- SMR000109251
- BAS 04840801
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | pyruvate kinase, muscle | Starlite/ChEMBL | No references |
| Homo sapiens | arachidonate 12-lipoxygenase | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No 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 % |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | arachidonate 12-lipoxygenase | 663 aa | 662 aa | 22.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 0.3127 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.3127 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 0.3127 | 0.5 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 0.3127 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.3127 | 1 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.0067 | 0.8134 | 0.8134 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0813 | 0.0813 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Brugia malayi | Pyruvate kinase, muscle isozyme | 0.004 | 0.3127 | 0.3127 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.1516 | 0.1516 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.3127 | 0.5 |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | 0.0067 | 0.8134 | 0.8134 |
| Loa Loa (eye worm) | pyruvate kinase-PB | 0.0028 | 0.0813 | 0.0813 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 0.3127 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.3127 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.3127 | 0.3127 |
| Brugia malayi | Pyruvate kinase, M2 isozyme | 0.004 | 0.3127 | 0.3127 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 0.3127 | 0.5 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 0.3127 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 0.3127 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.3127 | 1 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 0.3127 | 0.5 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.004 | 0.3127 | 0.5 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 0.3127 | 0.5 |
| Entamoeba histolytica | pyruvate kinase, putative | 0.0028 | 0.0813 | 0.5 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.3127 | 0.5 |
| Schistosoma mansoni | lipoxygenase | 0.0067 | 0.8134 | 0.8134 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.3127 | 0.5 |
| Leishmania major | pyruvate kinase | 0.004 | 0.3127 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.3127 | 0.3127 |
| Leishmania major | pyruvate kinase | 0.004 | 0.3127 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 500 uM | Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins | ChEMBL. | 24853323 |
| Potency (functional) | 0.9285 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) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 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) | 10 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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 (binding) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) | 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: CHEMBL1499740
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.