(5E)-2-amino-5-[(6-bromo-1H-indol-3-yl)methylidene]-3-methylimidazol-4-one
| Internal ID | cad6b27a-affd-40f8-90a0-99f817f3a364 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5E)-2-amino-5-[(6-bromo-1H-indol-3-yl)methylidene]-3-methylimidazol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H11BrN4O/c1-18-12(19)11(17-13(18)15)4-7-6-16-10-5-8(14)2-3-9(7)10/h2-6,16H,1H3,(H2,15,17)/b11-4+ |
| InChI Key | AKOYYWJWILIASW-NYYWCZLTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H11BrN4O |
| Molecular Weight | 319.16 g/mol |
| Exact Mass | 318.01162 g/mol |
| Topological Polar Surface Area (TPSA) | 74.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5E)-2-amino-5-[(6-bromo-1H-indol-3-yl)methylidene]-3-methylimidazol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5e-2-amino-5-6-bromo-1h-indol-3-ylmethylidene-3-methylimidazol-4-one.jpg "2D Structure of (5E)-2-amino-5-[(6-bromo-1H-indol-3-yl)methylidene]-3-methylimidazol-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7774 | 77.74% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5292 | 52.92% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4649 | 46.49% |
| P-glycoprotein inhibitior | - | 0.8727 | 87.27% |
| P-glycoprotein substrate | - | 0.6995 | 69.95% |
| CYP3A4 substrate | + | 0.5081 | 50.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | + | 0.5508 | 55.08% |
| CYP2C9 inhibition | - | 0.7414 | 74.14% |
| CYP2C19 inhibition | - | 0.6595 | 65.95% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | + | 0.7678 | 76.78% |
| CYP2C8 inhibition | - | 0.7852 | 78.52% |
| CYP inhibitory promiscuity | - | 0.7129 | 71.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7798 | 77.98% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4933 | 49.33% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7680 | 76.80% |
| Nephrotoxicity | - | 0.7347 | 73.47% |
| Acute Oral Toxicity (c) | III | 0.5160 | 51.60% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.5454 | 54.54% |
| Thyroid receptor binding | + | 0.7267 | 72.67% |
| Glucocorticoid receptor binding | + | 0.9209 | 92.09% |
| Aromatase binding | + | 0.9423 | 94.23% |
| PPAR gamma | + | 0.6755 | 67.55% |
| Honey bee toxicity | - | 0.8929 | 89.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7560 | 75.60% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.20% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.86% | 85.30% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.73% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.71% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.83% | 89.62% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 91.52% | 96.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.84% | 96.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.86% | 89.92% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.55% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.80% | 90.00% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.41% | 89.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.32% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.90% | 91.11% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.06% | 80.96% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.57% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10336056 |
| LOTUS | LTS0218788 |
| wikiData | Q104913776 |