Detailed information for compound 1369005
Basic information
Technical information
- TDR Targets ID: 1369005
- Name: N-(3-chloro-4-methylphenyl)-2-dimethylamino-2 -phenylacetamide
- MW: 302.799 | Formula: C17H19ClN2O
-
H donors: 1
H acceptors: 1
LogP: 3.86
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN(C(c1ccccc1)C(=O)Nc1ccc(c(c1)Cl)C)C
- InChi: 1S/C17H19ClN2O/c1-12-9-10-14(11-15(12)18)19-17(21)16(20(2)3)13-7-5-4-6-8-13/h4-11,16H,1-3H3,(H,19,21)
- InChiKey: VZRHZZJQPVOEMN-UHFFFAOYSA-N
Network
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Synonyms
- N-(3-chloro-4-methyl-phenyl)-2-dimethylamino-2-phenyl-acetamide
- N-(3-chloro-4-methyl-phenyl)-2-dimethylamino-2-phenyl-ethanamide
- T5302537
- MLS000770894
- SMR000344039
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.7582 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4495 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4495 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.4495 | 0.4495 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.4495 | 0.5929 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4495 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.7582 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.4495 | 0.4495 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.7582 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.4073 | 0.4073 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.7582 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4495 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.4073 | 0.5371 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.4073 | 0.5371 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.4495 | 0.4495 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.4495 | 0.4495 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 1 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 1.4125 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) | 4.6109 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) | 5.0119 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | 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) | 37.933 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 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 Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | 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: CHEMBL1497624
Bibliographic References
No literature references available for this target.
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