2,4,6-tribromo-1-(4,6-dibromo-2-methylsulfanyl-1H-indol-3-yl)-3-methylsulfanylindole
| Internal ID | de49bc52-0587-4956-951c-ec7509b824c6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,4,6-tribromo-1-(4,6-dibromo-2-methylsulfanyl-1H-indol-3-yl)-3-methylsulfanylindole |
| SMILES (Canonical) | CSC1=C(N(C2=C1C(=CC(=C2)Br)Br)C3=C(NC4=C3C(=CC(=C4)Br)Br)SC)Br |
| SMILES (Isomeric) | CSC1=C(N(C2=C1C(=CC(=C2)Br)Br)C3=C(NC4=C3C(=CC(=C4)Br)Br)SC)Br |
| InChI | InChI=1S/C18H11Br5N2S2/c1-26-16-14-10(22)4-8(20)6-12(14)25(17(16)23)15-13-9(21)3-7(19)5-11(13)24-18(15)27-2/h3-6,24H,1-2H3 |
| InChI Key | APOMLSOGLLKSIC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H11Br5N2S2 |
| Molecular Weight | 718.90 g/mol |
| Exact Mass | 717.62395 g/mol |
| Topological Polar Surface Area (TPSA) | 71.30 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 9.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.6442 | 64.42% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6573 | 65.73% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7976 | 79.76% |
| P-glycoprotein inhibitior | - | 0.5449 | 54.49% |
| P-glycoprotein substrate | - | 0.6332 | 63.32% |
| CYP3A4 substrate | + | 0.5108 | 51.08% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.7379 | 73.79% |
| CYP3A4 inhibition | + | 0.8589 | 85.89% |
| CYP2C9 inhibition | + | 0.8628 | 86.28% |
| CYP2C19 inhibition | + | 0.8995 | 89.95% |
| CYP2D6 inhibition | + | 0.6369 | 63.69% |
| CYP1A2 inhibition | + | 0.9639 | 96.39% |
| CYP2C8 inhibition | - | 0.6596 | 65.96% |
| CYP inhibitory promiscuity | + | 0.9945 | 99.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8319 | 83.19% |
| Carcinogenicity (trinary) | Danger | 0.5030 | 50.30% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8119 | 81.19% |
| Skin irritation | - | 0.6849 | 68.49% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5131 | 51.31% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.8447 | 84.47% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8019 | 80.19% |
| Acute Oral Toxicity (c) | III | 0.5919 | 59.19% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.7242 | 72.42% |
| Thyroid receptor binding | + | 0.7716 | 77.16% |
| Glucocorticoid receptor binding | + | 0.9289 | 92.89% |
| Aromatase binding | + | 0.8759 | 87.59% |
| PPAR gamma | + | 0.8793 | 87.93% |
| Honey bee toxicity | - | 0.8301 | 83.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 95.95% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 87.73% | 80.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.67% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.15% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.61% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.21% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.68% | 91.71% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.74% | 93.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778360 |
| LOTUS | LTS0202823 |
| wikiData | Q104916450 |