Detailed information for compound 559704
Basic information
Technical information
- TDR Targets ID: 559704
- Name: N,N-dimethyl-2-[o-tolyl(phenyl)methoxy]ethana mine hydrochloride
- MW: 305.842 | Formula: C18H24ClNO
-
H donors: 0
H acceptors: 0
LogP: 4.47
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CN(CCOC(c1ccccc1C)c1ccccc1)C.Cl
- InChi: 1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H
- InChiKey: UQZKYYIKWZOKKD-UHFFFAOYSA-N
Network
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Synonyms
- N,N-dimethyl-2-[(2-methylphenyl)-phenyl-methoxy]ethanamine hydrochloride
- dimethyl-[2-[o-tolyl(phenyl)methoxy]ethyl]amine hydrochloride
- N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine hydrochloride
- Orphenadrine
- N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine; hydron; chloride
- N,N-dimethyl-2-(o-tolyl-phenyl-methoxy)ethanamine; hydron; chloride
- N,N-dimethyl-2-(o-tolyl-phenyl-methoxy)ethanamine hydrochloride
- N,N-dimethyl-2-(o-tolyl-phenylmethoxy)ethanamine; hydron; chloride
- N,N-dimethyl-2-(o-tolyl-phenylmethoxy)ethanamine hydrochloride
- dimethyl-[2-(o-tolyl-phenyl-methoxy)ethyl]amine hydrochloride
- dimethyl-[2-(o-tolyl-phenyl-methoxy)ethyl]amine; hydron; chloride
- N,N-dimethyl-2-[(2-methylphenyl)-phenyl-methoxy]ethanamine; hydron; chloride
- 341-69-5
- SMR000058999
- 2-Dimethylaminoethyl 2-methylbenzhydryl ether hydrochloride
- BF 5930
- BG 5930
- EINECS 206-435-4
- ETHYLAMINE, N,N-DIMETHYL-2-((o-METHYL-alpha-PHENYLBENZYL)OXY)-, HYDROCHLORIDE
- Ethanamine, N,N-dimethyl-2-((2-methylphenyl)phenylmethoxy)-, hydrochloride (9CI)
- Mebedrol
- Mefenamin hydrochloride
- Mephenamin
- Mephenamin forte
- Mephenamin hydrochloride
- Mephenamine
- Mephenamine hydrochloride
- N,N-Dimethyl-2-(o-methyl-alpha-phenylbenzyloxy)ethylamine hydrochloride
- NSC 82357
- Orfenadrin hydrochloride
- Orphenadrine hydrochloride
- ST5320118
- Prestwick_663
- EU-0100884
- 75517_FLUKA
- N,N-Dimethyl-2-(2-methylbenzhydryloxy)ethylamine hydrochloride
- beta-Dimethylaminoethyl 2-methylbenzhydryl ether hydrochloride
- o-Methyldiphenhydramine hydrochloride
- BS 5930
- Brocadisipal
- Disipal
- D02599
- Disipal (TN)
- N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine hydrochloride
- MLS000069427
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | potassium voltage-gated channel, subfamily H (eag-related), member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | thyroid hormone receptor, beta | Starlite/ChEMBL | No references |
| Homo sapiens | neuropeptide S receptor 1 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | macrophage migration inhibitory factor, mif, putative | 0.0145916 | 0.5 | 0.5 |
| Brugia malayi | Bm-MIF-1, identical | 0.0145916 | 0.5 | 0.5 |
| Loa Loa (eye worm) | macrophage migration inhibitory factor | 0.0145916 | 0.5 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0145916 | 0.5 | 0.5 |
| Leishmania major | macrophage migration inhibitory factor-like protein | 0.0145916 | 0.5 | 0.5 |
| Giardia lamblia | Macrophage migration inhibitory factor | 0.0145916 | 0.5 | 0.5 |
| Plasmodium vivax | macrophage migration inhibitory factor, putative | 0.0145916 | 0.5 | 0.5 |
| Leishmania major | macrophage migration inhibitory factor-like protein | 0.0145916 | 0.5 | 0.5 |
| Toxoplasma gondii | macrophage migration inhibitory factor, putative | 0.0145916 | 0.5 | 0.5 |
| Entamoeba histolytica | macrophage migration inhibitory factor-like protein | 0.0145916 | 0.5 | 0.5 |
| Plasmodium falciparum | macrophage migration inhibitory factor | 0.0145916 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = -6.2 | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5.9 | Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5.6 | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5.4 | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| IC50 (functional) | = -5 | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | ChEMBL. | 19734910 |
| Potency (functional) | = 0.02 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.3371 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) | 1.5849 uM | PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.9953 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.2213 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) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of the Human hERG Channel Activity. (Class of assay: confirmatory) | 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) | 21.8724 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 24.5412 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 34.3762 uM | PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 36.6257 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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 |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 54.941 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 54.941 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 63.0957 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 |
| Potency (functional) | = 95.2834 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 158.4893 um | PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)] | ChEMBL. | No reference |
| Potency (functional) | = 158.4893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 19734910 |
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
- Search by CAS
- Search by CAS
- ChEMBL: CHEMBL1201023
- PubChem: 9568
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.