Detailed information for compound 1623910
Basic information
Technical information
- TDR Targets ID: 1623910
- Name: 2-[3-cyano-4-(methoxymethyl)-6-methylpyridin- 2-yl]oxy-N-[[1-(2,6-dimethylphenyl)-2,5-dimet hylpyrrol-3-yl]methylideneamino]acetamide
- MW: 459.54 | Formula: C26H29N5O3
-
H donors: 1
H acceptors: 3
LogP: 3.83
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: COCc1cc(C)nc(c1C#N)OCC(=O)N/N=C/c1cc(n(c1C)c1c(C)cccc1C)C
- InChi: 1S/C26H29N5O3/c1-16-8-7-9-17(2)25(16)31-19(4)11-21(20(31)5)13-28-30-24(32)15-34-26-23(12-27)22(14-33-6)10-18(3)29-26/h7-11,13H,14-15H2,1-6H3,(H,30,32)/b28-13+
- InChiKey: MMINSLKCRLIUGO-XODNFHPESA-N
Network
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Synonyms
- 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]oxy]-N-[[1-(2,6-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]methyleneamino]acetamide
- 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]oxy]-N-[[1-(2,6-dimethylphenyl)-2,5-dimethyl-3-pyrrolyl]methyleneamino]acetamide
- 2-[3-cyano-4-(methoxymethyl)-6-methyl-pyridin-2-yl]oxy-N-[[1-(2,6-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]methylideneamino]ethanamide
- AN-988/40680137
- 2-{[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy}-N'-{[1-(2,6-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}acetohydrazide
- MLS000324659
- SMR000161112
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Escherichia coli | penicillin-binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, alpha | Starlite/ChEMBL | No references |
| Equus caballus | Ferritin light chain | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | 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 |
|---|---|---|---|---|---|
| Schistosoma japonicum | Ferritin, putative | Ferritin light chain | 175 aa | 144 aa | 24.3 % |
| Echinococcus granulosus | expressed protein | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 44.4 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 142 aa | 29.6 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Echinococcus multilocularis | expressed protein | Ferritin light chain | 175 aa | 146 aa | 30.1 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 43.9 % |
| 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 |
|---|---|---|---|---|
| Schistosoma mansoni | alpha-glucosidase | 0.0169 | 0.0531 | 0.5 |
| Loa Loa (eye worm) | DEAH box polypeptide 35 | 0.2117 | 1 | 1 |
| Schistosoma mansoni | alpha-glucosidase | 0.0169 | 0.0531 | 0.5 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0278 | 0.1058 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.2117 | 1 | 1 |
| Echinococcus multilocularis | lysosomal alpha glucosidase | 0.0197 | 0.0664 | 0.5 |
| Echinococcus granulosus | lysosomal alpha glucosidase | 0.0197 | 0.0664 | 0.5 |
| Echinococcus multilocularis | lysosomal alpha glucosidase | 0.0197 | 0.0664 | 0.5 |
| Brugia malayi | Glycosyl hydrolases family 31 protein | 0.0197 | 0.0664 | 0.0664 |
| Loa Loa (eye worm) | glycosyl hydrolase family 31 protein | 0.0197 | 0.0664 | 0.0664 |
| Onchocerca volvulus | 0.0114 | 0.0261 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 2.8184 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 |
| Potency (functional) | 10.4179 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) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | 12.9953 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 17.7828 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) | 17.7828 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) | 22.3872 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 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) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1976563
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.