Detailed information for compound 1333010
Basic information
Technical information
- TDR Targets ID: 1333010
- Name: 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(1 -propan-2-ylpiperidin-4-yl)piperazin-2-yl]eth anol
- MW: 389.55 | Formula: C23H36FN3O
-
H donors: 1
H acceptors: 1
LogP: 3.44
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: OCCC1CN(C/C=C/c2ccc(cc2)F)CCN1C1CCN(CC1)C(C)C
- InChi: 1S/C23H36FN3O/c1-19(2)26-13-9-22(10-14-26)27-16-15-25(18-23(27)11-17-28)12-3-4-20-5-7-21(24)8-6-20/h3-8,19,22-23,28H,9-18H2,1-2H3/b4-3+
- InChiKey: SEUOSQLNDFAJHS-ONEGZZNKSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(1-isopropyl-4-piperidyl)piperazin-2-yl]ethanol
- 2-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol
- 2-[4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
- MLS000734263
- SMR000317713
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | pyruvate kinase, muscle | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | 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 |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Echinococcus granulosus | pyruvate kinase | pyruvate kinase, muscle | 605 aa | 521 aa | 34.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.4961 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.5181 | 0.8993 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.4961 | 0.8611 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.4961 | 0.3797 |
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.004 | 0.4961 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.5181 | 0.4067 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.004 | 0.4961 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.5761 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.5761 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0032 | 0.2813 | 0.4884 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.4961 | 0.5 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.4961 | 0.8611 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.004 | 0.4961 | 0.8611 |
| Plasmodium vivax | pyruvate kinase, putative | 0.004 | 0.4961 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.4961 | 0.8611 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.004 | 0.4961 | 0.8611 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5761 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5761 | 1 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.004 | 0.4961 | 0.5 |
| Leishmania major | pyruvate kinase | 0.004 | 0.4961 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.4961 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.5181 | 0.0436 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.5761 | 0.1588 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.4961 | 0.5 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.4961 | 0.3797 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.004 | 0.4961 | 0.5 |
| Leishmania major | pyruvate kinase | 0.004 | 0.4961 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.004 | 0.4961 | 0.3797 |
| Plasmodium falciparum | pyruvate kinase | 0.004 | 0.4961 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.5761 | 1 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.004 | 0.4961 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.004 | 0.4961 | 0.8611 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.004 | 0.4961 | 0.5 |
| Giardia lamblia | Pyruvate kinase | 0.004 | 0.4961 | 1 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.004 | 0.4961 | 0.5 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.004 | 0.4961 | 0.5 |
| Chlamydia trachomatis | pyruvate kinase | 0.004 | 0.4961 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5761 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.004 | 0.4961 | 0.3797 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.5761 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5761 | 1 |
| Mycobacterium ulcerans | pyruvate kinase | 0.004 | 0.4961 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.3981 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 0.3981 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) | 3.2643 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) | 11.6891 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 (functional) | 12.5893 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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: CHEMBL1423072
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.