Detailed information for compound 1306788
Basic information
Technical information
- TDR Targets ID: 1306788
- Name: 1-(1,4-dioxan-2-yl)-N-methyl-N-[[1-methyl-3-[ 4-(phenoxy)phenyl]pyrazol-4-yl]methyl]methana mine
- MW: 393.479 | Formula: C23H27N3O3
-
H donors: 0
H acceptors: 1
LogP: 2.8
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CC1COCCO1
- InChi: 1S/C23H27N3O3/c1-25(16-22-17-27-12-13-28-22)14-19-15-26(2)24-23(19)18-8-10-21(11-9-18)29-20-6-4-3-5-7-20/h3-11,15,22H,12-14,16-17H2,1-2H3
- InChiKey: DVCYBAUZNHWPRH-UHFFFAOYSA-N
Network
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Synonyms
- 1-(1,4-dioxan-2-yl)-N-methyl-N-[[1-methyl-3-[4-(phenoxy)phenyl]-4-pyrazolyl]methyl]methanamine
- 1,4-dioxan-2-ylmethyl-methyl-[[1-methyl-3-[4-(phenoxy)phenyl]pyrazol-4-yl]methyl]amine
- SMR000316486
- (1,4-dioxan-2-ylmethyl)methyl{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
- MLS000734483
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0145 | 0.7797 | 1 |
| Loa Loa (eye worm) | glutathione reductase | 0.0057 | 0.262 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.15 | 0.5724 |
| Giardia lamblia | NADH oxidase lateral transfer candidate | 0.002 | 0.0417 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0145 | 0.7797 | 1 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.013 | 0.6939 | 0.8837 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.013 | 0.6939 | 0.8837 |
| Plasmodium falciparum | thioredoxin reductase | 0.0057 | 0.262 | 1 |
| Treponema pallidum | NADH oxidase | 0.002 | 0.0417 | 0.5 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0057 | 0.262 | 0.2985 |
| Toxoplasma gondii | thioredoxin reductase | 0.0057 | 0.262 | 1 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0048 | 0.208 | 0.208 |
| Echinococcus granulosus | dihydrolipoamide dehydrogenase | 0.002 | 0.0417 | 0.1591 |
| Loa Loa (eye worm) | voltage and ligand gated potassium channel | 0.0044 | 0.1842 | 0.7031 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.013 | 0.6939 | 0.8837 |
| Trypanosoma brucei | trypanothione reductase | 0.0057 | 0.262 | 1 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0057 | 0.262 | 1 |
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.0041 | 0.1671 | 1 |
| Echinococcus granulosus | potassium voltage gated channel subfamily H | 0.0044 | 0.1842 | 0.7031 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.013 | 0.6939 | 0.8837 |
| Brugia malayi | Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein | 0.0015 | 0.0107 | 0.0408 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0057 | 0.262 | 1 |
| Echinococcus multilocularis | dihydrolipoamide dehydrogenase | 0.002 | 0.0417 | 0.1591 |
| Brugia malayi | Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog | 0.0044 | 0.1842 | 0.7031 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.002 | 0.0417 | 0.5 |
| Echinococcus multilocularis | potassium voltage gated channel subfamily H | 0.0044 | 0.1842 | 0.7031 |
| Plasmodium vivax | glutathione reductase, putative | 0.0057 | 0.262 | 1 |
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.0041 | 0.1671 | 1 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.002 | 0.0417 | 0.5 |
| Brugia malayi | Thioredoxin reductase | 0.0057 | 0.262 | 1 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase, LpdB | 0.002 | 0.0417 | 0.5 |
| Mycobacterium tuberculosis | Probable reductase | 0.013 | 0.6939 | 0.8837 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0057 | 0.262 | 1 |
| Brugia malayi | glutathione reductase | 0.0057 | 0.262 | 1 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0048 | 0.208 | 0.208 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0145 | 0.7797 | 1 |
| Schistosoma mansoni | dihydrolipoamide dehydrogenase | 0.002 | 0.0417 | 0.0417 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.013 | 0.6939 | 0.8837 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0145 | 0.7797 | 1 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase | 0.002 | 0.0417 | 0.5 |
| Leishmania major | trypanothione reductase | 0.0057 | 0.262 | 1 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.002 | 0.0417 | 0.5 |
| Brugia malayi | alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase | 0.0015 | 0.0107 | 0.0408 |
| Plasmodium falciparum | glutathione reductase | 0.0057 | 0.262 | 1 |
| Brugia malayi | dihydrolipoyl dehydrogenase, mitochondrial precursor, putative | 0.002 | 0.0417 | 0.1591 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0057 | 0.262 | 1 |
| Mycobacterium ulcerans | flavoprotein disulfide reductase | 0.002 | 0.0417 | 0.5 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0057 | 0.262 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.1169 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) | 7.0795 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) | 18.526 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) | 23.0999 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | = 89.1251 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] | 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: CHEMBL1429350
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.