(5E)-2-amino-5-(1H-indol-3-ylmethylidene)-3-methylimidazol-4-one
| Internal ID | cdeaf19d-5399-40e5-a0fc-807f45ed6b0f |
| 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-(1H-indol-3-ylmethylidene)-3-methylimidazol-4-one |
| SMILES (Canonical) | CN1C(=O)C(=CC2=CNC3=CC=CC=C32)N=C1N |
| SMILES (Isomeric) | CN1C(=O)/C(=C\C2=CNC3=CC=CC=C32)/N=C1N |
| InChI | InChI=1S/C13H12N4O/c1-17-12(18)11(16-13(17)14)6-8-7-15-10-5-3-2-4-9(8)10/h2-7,15H,1H3,(H2,14,16)/b11-6+ |
| InChI Key | INBAJENOTNXSTK-IZZDOVSWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H12N4O |
| Molecular Weight | 240.26 g/mol |
| Exact Mass | 240.10111102 g/mol |
| Topological Polar Surface Area (TPSA) | 74.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.8360 | 83.60% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3951 | 39.51% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6530 | 65.30% |
| P-glycoprotein inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein substrate | - | 0.7714 | 77.14% |
| CYP3A4 substrate | + | 0.5275 | 52.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.7474 | 74.74% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | - | 0.7296 | 72.96% |
| CYP2D6 inhibition | - | 0.8869 | 88.69% |
| CYP1A2 inhibition | + | 0.7036 | 70.36% |
| CYP2C8 inhibition | - | 0.8566 | 85.66% |
| CYP inhibitory promiscuity | - | 0.8245 | 82.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5748 | 57.48% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9713 | 97.13% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4596 | 45.96% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8592 | 85.92% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8305 | 83.05% |
| Nephrotoxicity | - | 0.5661 | 56.61% |
| Acute Oral Toxicity (c) | III | 0.5430 | 54.30% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.5363 | 53.63% |
| Thyroid receptor binding | + | 0.7852 | 78.52% |
| Glucocorticoid receptor binding | + | 0.9107 | 91.07% |
| Aromatase binding | + | 0.9398 | 93.98% |
| PPAR gamma | + | 0.6970 | 69.70% |
| Honey bee toxicity | - | 0.9112 | 91.12% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5385 | 53.85% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.40% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.01% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.00% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.09% | 80.96% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.86% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.80% | 91.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.73% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.12% | 88.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.10% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14446222 |
| LOTUS | LTS0034883 |
| wikiData | Q105116060 |