(5Z)-2-amino-5-[(5,6-dibromo-1H-indol-3-yl)methylidene]-3-methylimidazol-4-one
| Internal ID | 691c9fb3-5367-42d8-93ae-0f4c423b260d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5Z)-2-amino-5-[(5,6-dibromo-1H-indol-3-yl)methylidene]-3-methylimidazol-4-one |
| SMILES (Canonical) | CN1C(=O)C(=CC2=CNC3=CC(=C(C=C32)Br)Br)N=C1N |
| SMILES (Isomeric) | CN1C(=O)/C(=C/C2=CNC3=CC(=C(C=C32)Br)Br)/N=C1N |
| InChI | InChI=1S/C13H10Br2N4O/c1-19-12(20)11(18-13(19)16)2-6-5-17-10-4-9(15)8(14)3-7(6)10/h2-5,17H,1H3,(H2,16,18)/b11-2- |
| InChI Key | XUVBKQXEGSJTDJ-FUQNDXKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H10Br2N4O |
| Molecular Weight | 398.05 g/mol |
| Exact Mass | 397.92009 g/mol |
| Topological Polar Surface Area (TPSA) | 74.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5Z)-2-amino-5-[(5,6-dibromo-1H-indol-3-yl)methylidene]-3-methylimidazol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-2-amino-5-56-dibromo-1h-indol-3-ylmethylidene-3-methylimidazol-4-one.jpg "2D Structure of (5Z)-2-amino-5-[(5,6-dibromo-1H-indol-3-yl)methylidene]-3-methylimidazol-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7277 | 72.77% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4903 | 49.03% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8900 | 89.00% |
| P-glycoprotein substrate | - | 0.6977 | 69.77% |
| CYP3A4 substrate | - | 0.5156 | 51.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | + | 0.6356 | 63.56% |
| CYP2C9 inhibition | - | 0.7543 | 75.43% |
| CYP2C19 inhibition | - | 0.6703 | 67.03% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | + | 0.8066 | 80.66% |
| CYP2C8 inhibition | - | 0.8775 | 87.75% |
| CYP inhibitory promiscuity | - | 0.6581 | 65.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7798 | 77.98% |
| Carcinogenicity (trinary) | Non-required | 0.5700 | 57.00% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9519 | 95.19% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5469 | 54.69% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8543 | 85.43% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7680 | 76.80% |
| Nephrotoxicity | - | 0.6363 | 63.63% |
| Acute Oral Toxicity (c) | III | 0.5000 | 50.00% |
| Estrogen receptor binding | + | 0.7743 | 77.43% |
| Androgen receptor binding | - | 0.4861 | 48.61% |
| Thyroid receptor binding | + | 0.7313 | 73.13% |
| Glucocorticoid receptor binding | + | 0.8771 | 87.71% |
| Aromatase binding | + | 0.8949 | 89.49% |
| PPAR gamma | + | 0.6669 | 66.69% |
| Honey bee toxicity | - | 0.8945 | 89.45% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7979 | 79.79% |
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 | 97.65% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.03% | 85.30% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 96.00% | 95.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.02% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.86% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.90% | 80.96% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.42% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.13% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.43% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.23% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.08% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.75% | 91.11% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.86% | 80.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10430952 |
| LOTUS | LTS0091051 |
| wikiData | Q105342608 |