4-(1H-indol-3-yl)-5-sulfanylideneimidazol-2-one
| Internal ID | a78449ba-2f9c-4c07-a07e-103cf933ff64 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 4-(1H-indol-3-yl)-5-sulfanylideneimidazol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H7N3OS/c15-11-13-9(10(16)14-11)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H,(H,14,15,16) |
| InChI Key | NZFLCOCTHTWELQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H7N3OS |
| Molecular Weight | 229.26 g/mol |
| Exact Mass | 229.03098303 g/mol |
| Topological Polar Surface Area (TPSA) | 89.30 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7432 | 74.32% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4681 | 46.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9451 | 94.51% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4530 | 45.30% |
| P-glycoprotein inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein substrate | - | 0.9261 | 92.61% |
| CYP3A4 substrate | + | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.8404 | 84.04% |
| CYP2C9 inhibition | - | 0.5435 | 54.35% |
| CYP2C19 inhibition | - | 0.5822 | 58.22% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | + | 0.8669 | 86.69% |
| CYP2C8 inhibition | - | 0.8718 | 87.18% |
| CYP inhibitory promiscuity | - | 0.5363 | 53.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6514 | 65.14% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8334 | 83.34% |
| Skin irritation | - | 0.7075 | 70.75% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4795 | 47.95% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6547 | 65.47% |
| Acute Oral Toxicity (c) | III | 0.6240 | 62.40% |
| Estrogen receptor binding | + | 0.8662 | 86.62% |
| Androgen receptor binding | + | 0.6812 | 68.12% |
| Thyroid receptor binding | + | 0.6243 | 62.43% |
| Glucocorticoid receptor binding | + | 0.9009 | 90.09% |
| Aromatase binding | + | 0.9140 | 91.40% |
| PPAR gamma | + | 0.8139 | 81.39% |
| Honey bee toxicity | - | 0.8810 | 88.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7638 | 76.38% |
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 |
|---|---|---|---|---|
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 95.01% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.85% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.34% | 91.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.20% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.15% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.96% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.00% | 96.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.51% | 98.59% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.79% | 88.42% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.59% | 96.47% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.29% | 85.49% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.07% | 94.23% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.06% | 81.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21773145 |
| LOTUS | LTS0262089 |
| wikiData | Q105187882 |