Detailed information for compound 1281159
Basic information
Technical information
- TDR Targets ID: 1281159
- Name: N-(3-methylphenyl)-2-(4-phenyl-3,6-dihydro-2H -pyridin-1-yl)propanamide
- MW: 320.428 | Formula: C21H24N2O
-
H donors: 1
H acceptors: 1
LogP: 3.8
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cccc(c1)NC(=O)C(N1CCC(=CC1)c1ccccc1)C
- InChi: 1S/C21H24N2O/c1-16-7-6-10-20(15-16)22-21(24)17(2)23-13-11-19(12-14-23)18-8-4-3-5-9-18/h3-11,15,17H,12-14H2,1-2H3,(H,22,24)
- InChiKey: BUUGISAGYGFVPL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-(3-methylphenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propionamide
- MLS000772299
- SMR000344490
- T5288236
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Loa Loa (eye worm) | transcription factor SMAD2 | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Brugia malayi | MH2 domain containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Loa Loa (eye worm) | MH2 domain-containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| 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 | MH2 domain containing protein | 0.0144 | 0.0364 | 0.0364 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0064 | 0.0064 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.0364 | 0.0364 |
| Trypanosoma brucei | fructose-1,6-bisphosphatase | 0.3454 | 1 | 1 |
| Loa Loa (eye worm) | fructose-1,6-bisphosphatase | 0.3454 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0064 | 0.0064 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.012 | 0.012 |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.3454 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0064 | 0.0064 |
| Echinococcus multilocularis | fructose 1,6 bisphosphatase 1 | 0.3454 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.012 | 0.012 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.012 | 0.012 |
| Leishmania major | 0.3454 | 1 | 0.5 | |
| Toxoplasma gondii | fructose-bisphospatase II | 0.3454 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.012 | 0.012 |
| Echinococcus granulosus | fructose 16 bisphosphatase 1 | 0.3454 | 1 | 1 |
| Schistosoma mansoni | fructose-16-bisphosphatase-related | 0.3454 | 1 | 1 |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.3454 | 1 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.0364 | 0.0364 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.0787 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) | 10 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 20.5962 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) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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: CHEMBL1381806
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.