4-(1H-indol-3-yl)-4-methoxy-5-sulfanylideneimidazolidin-2-one
| Internal ID | 0bd41160-97f8-4a48-bc96-58553a14f778 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 4-(1H-indol-3-yl)-4-methoxy-5-sulfanylideneimidazolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H11N3O2S/c1-17-12(10(18)14-11(16)15-12)8-6-13-9-5-3-2-4-7(8)9/h2-6,13H,1H3,(H2,14,15,16,18) |
| InChI Key | KVVPWIIEYOKCFE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H11N3O2S |
| Molecular Weight | 261.30 g/mol |
| Exact Mass | 261.05719778 g/mol |
| Topological Polar Surface Area (TPSA) | 98.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | + | 0.6108 | 61.08% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5115 | 51.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5325 | 53.25% |
| P-glycoprotein inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein substrate | - | 0.7673 | 76.73% |
| CYP3A4 substrate | + | 0.5958 | 59.58% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.8338 | 83.38% |
| CYP2C9 inhibition | - | 0.5492 | 54.92% |
| CYP2C19 inhibition | - | 0.5063 | 50.63% |
| CYP2D6 inhibition | - | 0.9281 | 92.81% |
| CYP1A2 inhibition | + | 0.7515 | 75.15% |
| CYP2C8 inhibition | - | 0.7345 | 73.45% |
| CYP inhibitory promiscuity | - | 0.6511 | 65.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6492 | 64.92% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9799 | 97.99% |
| Skin irritation | - | 0.8058 | 80.58% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4403 | 44.03% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8910 | 89.10% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5134 | 51.34% |
| Acute Oral Toxicity (c) | III | 0.6292 | 62.92% |
| Estrogen receptor binding | + | 0.6235 | 62.35% |
| Androgen receptor binding | + | 0.5444 | 54.44% |
| Thyroid receptor binding | - | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.7296 | 72.96% |
| PPAR gamma | + | 0.5471 | 54.71% |
| Honey bee toxicity | - | 0.8417 | 84.17% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5966 | 59.66% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.08% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 94.29% | 92.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.42% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.40% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.24% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.63% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.44% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.88% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.94% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.56% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.26% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101674426 |
| LOTUS | LTS0250371 |
| wikiData | Q105146755 |