6-Bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2-dihydropyrrolo[2,3-b]indole
| Internal ID | e6eabb3b-5fa5-409f-ab14-ff86b0eb0720 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2-dihydropyrrolo[2,3-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19BrN2/c1-5-15(2,3)16-8-9-19(4)14(16)18-13-10-11(17)6-7-12(13)16/h5-7,10H,1,8-9H2,2-4H3 |
| InChI Key | FAMNDMIFKHXHGO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H19BrN2 |
| Molecular Weight | 319.24 g/mol |
| Exact Mass | 318.07316 g/mol |
| Topological Polar Surface Area (TPSA) | 15.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-Bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2-dihydropyrrolo[2,3-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/6-bromo-3-methyl-8b-2-methylbut-3-en-2-yl-12-dihydropyrrolo23-bindole.jpg "2D Structure of 6-Bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2-dihydropyrrolo[2,3-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.5345 | 53.45% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4675 | 46.75% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8366 | 83.66% |
| P-glycoprotein inhibitior | - | 0.9348 | 93.48% |
| P-glycoprotein substrate | - | 0.6921 | 69.21% |
| CYP3A4 substrate | + | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.7793 | 77.93% |
| CYP3A4 inhibition | - | 0.8807 | 88.07% |
| CYP2C9 inhibition | - | 0.7805 | 78.05% |
| CYP2C19 inhibition | - | 0.6316 | 63.16% |
| CYP2D6 inhibition | - | 0.6430 | 64.30% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8031 | 80.31% |
| CYP inhibitory promiscuity | - | 0.7096 | 70.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8035 | 80.35% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.8572 | 85.72% |
| Skin irritation | - | 0.7028 | 70.28% |
| Skin corrosion | - | 0.8223 | 82.23% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7234 | 72.34% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6588 | 65.88% |
| skin sensitisation | - | 0.7770 | 77.70% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7454 | 74.54% |
| Acute Oral Toxicity (c) | III | 0.6041 | 60.41% |
| Estrogen receptor binding | + | 0.6754 | 67.54% |
| Androgen receptor binding | + | 0.6829 | 68.29% |
| Thyroid receptor binding | + | 0.7240 | 72.40% |
| Glucocorticoid receptor binding | + | 0.6555 | 65.55% |
| Aromatase binding | + | 0.6341 | 63.41% |
| PPAR gamma | + | 0.6230 | 62.30% |
| Honey bee toxicity | - | 0.8480 | 84.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.70% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 97.33% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.07% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.84% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.54% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.11% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.02% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.68% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.58% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.96% | 96.25% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.06% | 97.25% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.87% | 95.88% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.52% | 90.24% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 82.93% | 86.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.91% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.61% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.45% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10990784 |
| LOTUS | LTS0255163 |
| wikiData | Q104992326 |