3-Bromo-1h-indole
| Internal ID | f318bd18-5ea7-4bba-aa76-1cf4e4b50d7e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3-bromo-1H-indole |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)Br |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)Br |
| InChI | InChI=1S/C8H6BrN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H |
| InChI Key | YHIWBVHIGCRVLE-UHFFFAOYSA-N |
| Popularity | 40 references in papers |
| Molecular Formula | C8H6BrN |
| Molecular Weight | 196.04 g/mol |
| Exact Mass | 194.96836 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 3-Bromoindole |
| 1484-27-1 |
| 1H-Indole, 3-bromo- |
| 3-bromo indole |
| 3-brom-1H-indole |
| SCHEMBL429840 |
| SCHEMBL14203769 |
| YHIWBVHIGCRVLE-UHFFFAOYSA- |
| DTXSID50376863 |
| YHIWBVHIGCRVLE-UHFFFAOYSA-N |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8791 | 87.91% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.8358 | 83.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9553 | 95.53% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8569 | 85.69% |
| P-glycoprotein inhibitior | - | 0.9856 | 98.56% |
| P-glycoprotein substrate | - | 0.9698 | 96.98% |
| CYP3A4 substrate | - | 0.6426 | 64.26% |
| 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 | - | 0.8525 | 85.25% |
| 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 | + | 0.9963 | 99.63% |
| Skin irritation | + | 0.5330 | 53.30% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6438 | 64.38% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6681 | 66.81% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8822 | 88.22% |
| Nephrotoxicity | - | 0.7643 | 76.43% |
| Acute Oral Toxicity (c) | III | 0.6584 | 65.84% |
| Estrogen receptor binding | - | 0.6673 | 66.73% |
| Androgen receptor binding | - | 0.6955 | 69.55% |
| Thyroid receptor binding | - | 0.6861 | 68.61% |
| Glucocorticoid receptor binding | - | 0.8744 | 87.44% |
| Aromatase binding | - | 0.7415 | 74.15% |
| PPAR gamma | + | 0.5707 | 57.07% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.51% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.79% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.31% | 88.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.48% | 92.67% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.58% | 89.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.39% | 89.44% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.36% | 83.10% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.29% | 81.14% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.49% | 93.81% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.04% | 98.95% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 80.59% | 91.73% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 80.47% | 96.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 2763277 |
| LOTUS | LTS0090376 |
| wikiData | Q72457307 |