2,4,6-tribromo-1H-indole
| Internal ID | d997ac2e-0ce7-4c23-9a91-e031cf846727 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,4,6-tribromo-1H-indole |
| SMILES (Canonical) | C1=C(C=C(C2=C1NC(=C2)Br)Br)Br |
| SMILES (Isomeric) | C1=C(C=C(C2=C1NC(=C2)Br)Br)Br |
| InChI | InChI=1S/C8H4Br3N/c9-4-1-6(10)5-3-8(11)12-7(5)2-4/h1-3,12H |
| InChI Key | SPUHAYWLDOBTJR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H4Br3N |
| Molecular Weight | 353.84 g/mol |
| Exact Mass | 352.78734 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| RefChem:82078 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7059 | 70.59% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.8358 | 83.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7587 | 75.87% |
| P-glycoprotein inhibitior | - | 0.9795 | 97.95% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.6924 | 69.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6910 | 69.10% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | + | 0.5555 | 55.55% |
| CYP2C19 inhibition | + | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.8837 | 88.37% |
| CYP1A2 inhibition | + | 0.8820 | 88.20% |
| CYP2C8 inhibition | - | 0.8907 | 89.07% |
| CYP inhibitory promiscuity | - | 0.5306 | 53.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6960 | 69.60% |
| Carcinogenicity (trinary) | Non-required | 0.5943 | 59.43% |
| Eye corrosion | - | 0.7333 | 73.33% |
| Eye irritation | + | 0.9767 | 97.67% |
| Skin irritation | + | 0.5330 | 53.30% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6772 | 67.72% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.6681 | 66.81% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8822 | 88.22% |
| Nephrotoxicity | - | 0.8570 | 85.70% |
| Acute Oral Toxicity (c) | III | 0.6584 | 65.84% |
| Estrogen receptor binding | + | 0.5520 | 55.20% |
| Androgen receptor binding | - | 0.5126 | 51.26% |
| Thyroid receptor binding | - | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | - | 0.5988 | 59.88% |
| Aromatase binding | - | 0.5586 | 55.86% |
| PPAR gamma | + | 0.6213 | 62.13% |
| Honey bee toxicity | - | 0.9111 | 91.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8593 | 85.93% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.64% | 93.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.15% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.14% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.25% | 93.40% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 83.81% | 93.53% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.57% | 80.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.45% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.06% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14503990 |
| LOTUS | LTS0057978 |
| wikiData | Q105257609 |