4,6-dibromo-2-methylsulfanyl-3-methylsulfinyl-1H-indole
| Internal ID | de09ae7b-0bec-4a0c-a075-151da4f78740 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 4,6-dibromo-2-methylsulfanyl-3-methylsulfinyl-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9Br2NOS2/c1-15-10-9(16(2)14)8-6(12)3-5(11)4-7(8)13-10/h3-4,13H,1-2H3 |
| InChI Key | JIIUXPPTKXBSSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9Br2NOS2 |
| Molecular Weight | 383.10 g/mol |
| Exact Mass | 382.84718 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.6372 | 63.72% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.8981 | 89.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7796 | 77.96% |
| P-glycoprotein inhibitior | - | 0.9098 | 90.98% |
| P-glycoprotein substrate | - | 0.7415 | 74.15% |
| CYP3A4 substrate | - | 0.5431 | 54.31% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8034 | 80.34% |
| CYP3A4 inhibition | - | 0.7510 | 75.10% |
| CYP2C9 inhibition | + | 0.5259 | 52.59% |
| CYP2C19 inhibition | + | 0.6444 | 64.44% |
| CYP2D6 inhibition | - | 0.9009 | 90.09% |
| CYP1A2 inhibition | + | 0.8595 | 85.95% |
| CYP2C8 inhibition | - | 0.7977 | 79.77% |
| CYP inhibitory promiscuity | + | 0.7468 | 74.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5923 | 59.23% |
| Carcinogenicity (trinary) | Non-required | 0.5550 | 55.50% |
| Eye corrosion | - | 0.9579 | 95.79% |
| Eye irritation | + | 0.5389 | 53.89% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5333 | 53.33% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7860 | 78.60% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6348 | 63.48% |
| Acute Oral Toxicity (c) | III | 0.4681 | 46.81% |
| Estrogen receptor binding | + | 0.5733 | 57.33% |
| Androgen receptor binding | + | 0.6702 | 67.02% |
| Thyroid receptor binding | - | 0.5304 | 53.04% |
| Glucocorticoid receptor binding | + | 0.5695 | 56.95% |
| Aromatase binding | + | 0.6055 | 60.55% |
| PPAR gamma | + | 0.7358 | 73.58% |
| Honey bee toxicity | - | 0.8459 | 84.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 | 92.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.77% | 91.11% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.33% | 80.33% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.97% | 93.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.54% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.29% | 90.00% |
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 | 14185855 |
| LOTUS | LTS0003594 |
| wikiData | Q105129108 |