2,4,6-tribromo-3-methylsulfanyl-1H-indole
| Internal ID | 27a78e40-e686-4306-9da4-0a6397bdd039 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,4,6-tribromo-3-methylsulfanyl-1H-indole |
| SMILES (Canonical) | CSC1=C(NC2=C1C(=CC(=C2)Br)Br)Br |
| SMILES (Isomeric) | CSC1=C(NC2=C1C(=CC(=C2)Br)Br)Br |
| InChI | InChI=1S/C9H6Br3NS/c1-14-8-7-5(11)2-4(10)3-6(7)13-9(8)12/h2-3,13H,1H3 |
| InChI Key | RNBDRQIJTOZYML-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H6Br3NS |
| Molecular Weight | 399.93 g/mol |
| Exact Mass | 398.77506 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL8074173 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.5419 | 54.19% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.8325 | 83.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7146 | 71.46% |
| P-glycoprotein inhibitior | - | 0.9635 | 96.35% |
| P-glycoprotein substrate | - | 0.9135 | 91.35% |
| CYP3A4 substrate | - | 0.5644 | 56.44% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.6858 | 68.58% |
| CYP3A4 inhibition | - | 0.5431 | 54.31% |
| CYP2C9 inhibition | + | 0.7656 | 76.56% |
| CYP2C19 inhibition | + | 0.8795 | 87.95% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | + | 0.9432 | 94.32% |
| CYP2C8 inhibition | - | 0.8386 | 83.86% |
| CYP inhibitory promiscuity | + | 0.8350 | 83.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7769 | 77.69% |
| Carcinogenicity (trinary) | Non-required | 0.5843 | 58.43% |
| Eye corrosion | - | 0.9490 | 94.90% |
| Eye irritation | + | 0.7916 | 79.16% |
| Skin irritation | - | 0.5734 | 57.34% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6530 | 65.30% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7177 | 71.77% |
| skin sensitisation | - | 0.7126 | 71.26% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7989 | 79.89% |
| Acute Oral Toxicity (c) | III | 0.4247 | 42.47% |
| Estrogen receptor binding | + | 0.6174 | 61.74% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.7030 | 70.30% |
| Aromatase binding | + | 0.6304 | 63.04% |
| PPAR gamma | + | 0.6809 | 68.09% |
| Honey bee toxicity | - | 0.7845 | 78.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9601 | 96.01% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.97% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.98% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.85% | 85.30% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.15% | 80.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.23% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.63% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.95% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.45% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9908927 |
| LOTUS | LTS0007780 |
| wikiData | Q105241213 |