2-Dimethylamino-5-(3-indolyl)imidazol-4-one
| Internal ID | 9aabf635-566d-4d04-a3b1-74c7c1c6e518 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2-(dimethylamino)-5-(1H-indol-3-yl)imidazol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12N4O/c1-17(2)13-15-11(12(18)16-13)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,1-2H3 |
| InChI Key | NTFMWPJINCCLOA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H12N4O |
| Molecular Weight | 240.26 g/mol |
| Exact Mass | 240.10111102 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| NTFMWPJINCCLOA-UHFFFAOYSA-N |
| 2-dimethylamino-5-(3-indolyl)imidazol-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.7894 | 78.94% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9336 | 93.36% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4722 | 47.22% |
| P-glycoprotein inhibitior | - | 0.7888 | 78.88% |
| P-glycoprotein substrate | - | 0.8317 | 83.17% |
| CYP3A4 substrate | + | 0.6161 | 61.61% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8180 | 81.80% |
| CYP3A4 inhibition | - | 0.9218 | 92.18% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | - | 0.9339 | 93.39% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | + | 0.8760 | 87.60% |
| CYP2C8 inhibition | - | 0.8298 | 82.98% |
| CYP inhibitory promiscuity | - | 0.9280 | 92.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6492 | 64.92% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9351 | 93.51% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5803 | 58.03% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8625 | 86.25% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4916 | 49.16% |
| Acute Oral Toxicity (c) | III | 0.5628 | 56.28% |
| Estrogen receptor binding | + | 0.9291 | 92.91% |
| Androgen receptor binding | + | 0.5906 | 59.06% |
| Thyroid receptor binding | + | 0.7238 | 72.38% |
| Glucocorticoid receptor binding | + | 0.8295 | 82.95% |
| Aromatase binding | + | 0.9505 | 95.05% |
| PPAR gamma | + | 0.6249 | 62.49% |
| Honey bee toxicity | - | 0.8868 | 88.68% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5592 | 55.92% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 89.43% | 89.76% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.05% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.78% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.51% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.06% | 94.62% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.01% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.96% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.67% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.30% | 93.65% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.56% | 96.39% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.93% | 89.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.89% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.72% | 89.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 81.70% | 96.11% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.29% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.86% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.79% | 88.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.74% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15756621 |
| LOTUS | LTS0043293 |
| wikiData | Q105185421 |