N-[2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]-N-methylformamide
| Internal ID | 095dbebd-194d-48be-860f-7f51c76730de |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]-N-methylformamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21BrN2O/c1-5-17(2,3)16-14(8-9-20(4)11-21)13-7-6-12(18)10-15(13)19-16/h5-7,10-11,19H,1,8-9H2,2-4H3 |
| InChI Key | XUIDYMLQEWHORM-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C17H21BrN2O |
| Molecular Weight | 349.30 g/mol |
| Exact Mass | 348.08373 g/mol |
| Topological Polar Surface Area (TPSA) | 36.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N-[2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]-N-methylformamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-6-bromo-2-2-methylbut-3-en-2-yl-1h-indol-3-ylethyl-n-methylformamide.jpg "2D Structure of N-[2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]-N-methylformamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.6473 | 64.73% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4602 | 46.02% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.7958 | 79.58% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9031 | 90.31% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7378 | 73.78% |
| P-glycoprotein inhibitior | - | 0.8746 | 87.46% |
| P-glycoprotein substrate | - | 0.5880 | 58.80% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7886 | 78.86% |
| CYP3A4 inhibition | + | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | - | 0.5226 | 52.26% |
| CYP2D6 inhibition | - | 0.8002 | 80.02% |
| CYP1A2 inhibition | + | 0.5119 | 51.19% |
| CYP2C8 inhibition | + | 0.4761 | 47.61% |
| CYP inhibitory promiscuity | + | 0.5430 | 54.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8622 | 86.22% |
| Carcinogenicity (trinary) | Non-required | 0.6674 | 66.74% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9797 | 97.97% |
| Skin irritation | - | 0.7516 | 75.16% |
| Skin corrosion | - | 0.8770 | 87.70% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6639 | 66.39% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | - | 0.8066 | 80.66% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9405 | 94.05% |
| Acute Oral Toxicity (c) | III | 0.6007 | 60.07% |
| Estrogen receptor binding | + | 0.7825 | 78.25% |
| Androgen receptor binding | + | 0.5742 | 57.42% |
| Thyroid receptor binding | + | 0.6757 | 67.57% |
| Glucocorticoid receptor binding | + | 0.7490 | 74.90% |
| Aromatase binding | + | 0.8540 | 85.40% |
| PPAR gamma | + | 0.6033 | 60.33% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 96.84% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.81% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.81% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.51% | 98.59% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.95% | 93.40% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.86% | 89.92% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.70% | 97.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.07% | 83.57% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.50% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.47% | 94.75% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.96% | 85.49% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.55% | 95.00% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.49% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.22% | 89.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.20% | 85.31% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.10% | 93.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.80% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.21% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.13% | 85.94% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.37% | 89.44% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.41% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15984701 |
| LOTUS | LTS0215838 |
| wikiData | Q105342323 |