2,3,5-Tribromo-1-methyl-1H-indole
| Internal ID | 7e1c8567-55fa-4fa2-a013-a319c1d63f12 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles |
| IUPAC Name | 2,3,5-tribromo-1-methylindole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H6Br3N/c1-13-7-3-2-5(10)4-6(7)8(11)9(13)12/h2-4H,1H3 |
| InChI Key | MPKDIFDUZUAGQV-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C9H6Br3N |
| Molecular Weight | 367.86 g/mol |
| Exact Mass | 366.80299 g/mol |
| Topological Polar Surface Area (TPSA) | 4.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 2,3,5-Tribromo-1-methyl-1H-indole |
| NSC341592 |
| DTXSID70319191 |
| NSC-341592 |
| TRIBROMOINDOLE, 2,3,5- (B704730F489) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.9456 | 94.56% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.7477 | 74.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9589 | 95.89% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8082 | 80.82% |
| P-glycoprotein inhibitior | - | 0.9724 | 97.24% |
| P-glycoprotein substrate | - | 0.9109 | 91.09% |
| CYP3A4 substrate | - | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7405 | 74.05% |
| CYP3A4 inhibition | - | 0.8018 | 80.18% |
| CYP2C9 inhibition | + | 0.5338 | 53.38% |
| CYP2C19 inhibition | + | 0.6731 | 67.31% |
| CYP2D6 inhibition | - | 0.8533 | 85.33% |
| CYP1A2 inhibition | + | 0.8647 | 86.47% |
| CYP2C8 inhibition | - | 0.8133 | 81.33% |
| CYP inhibitory promiscuity | + | 0.8201 | 82.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8269 | 82.69% |
| Carcinogenicity (trinary) | Non-required | 0.4785 | 47.85% |
| Eye corrosion | - | 0.9293 | 92.93% |
| Eye irritation | + | 0.9651 | 96.51% |
| Skin irritation | - | 0.5672 | 56.72% |
| Skin corrosion | - | 0.8897 | 88.97% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6941 | 69.41% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7429 | 74.29% |
| skin sensitisation | - | 0.7695 | 76.95% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5698 | 56.98% |
| Nephrotoxicity | - | 0.7154 | 71.54% |
| Acute Oral Toxicity (c) | III | 0.6001 | 60.01% |
| Estrogen receptor binding | + | 0.6541 | 65.41% |
| Androgen receptor binding | + | 0.5916 | 59.16% |
| Thyroid receptor binding | - | 0.5984 | 59.84% |
| Glucocorticoid receptor binding | + | 0.7596 | 75.96% |
| Aromatase binding | - | 0.7620 | 76.20% |
| PPAR gamma | - | 0.5630 | 56.30% |
| Honey bee toxicity | - | 0.9536 | 95.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8991 | 89.91% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.62% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.50% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.75% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 83.56% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.07% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.70% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.55% | 93.99% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.47% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 334778 |
| LOTUS | LTS0251779 |
| wikiData | Q82075518 |