3,5,6-Tribromo-1H-indole
| Internal ID | c428e568-da48-4d6f-910a-6f5b30cd770b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3,5,6-tribromo-1H-indole |
| SMILES (Canonical) | C1=C2C(=CC(=C1Br)Br)NC=C2Br |
| SMILES (Isomeric) | C1=C2C(=CC(=C1Br)Br)NC=C2Br |
| InChI | InChI=1S/C8H4Br3N/c9-5-1-4-7(11)3-12-8(4)2-6(5)10/h1-3,12H |
| InChI Key | QCPDWZFQNHLYHX-UHFFFAOYSA-N |
| Popularity | 2 references 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 | 4.10 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| RefChem:91321 |
| 3,5,6-tribromoindole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6309 | 63.09% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7514 | 75.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9495 | 94.95% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7338 | 73.38% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.9541 | 95.41% |
| CYP3A4 substrate | - | 0.7190 | 71.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6910 | 69.10% |
| CYP3A4 inhibition | - | 0.7006 | 70.06% |
| CYP2C9 inhibition | + | 0.7460 | 74.60% |
| CYP2C19 inhibition | + | 0.8374 | 83.74% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | + | 0.9626 | 96.26% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | + | 0.6981 | 69.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7042 | 70.42% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.9169 | 91.69% |
| Eye irritation | + | 0.9718 | 97.18% |
| Skin irritation | - | 0.5199 | 51.99% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5530 | 55.30% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6073 | 60.73% |
| skin sensitisation | - | 0.7136 | 71.36% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.8072 | 80.72% |
| Nephrotoxicity | - | 0.7807 | 78.07% |
| Acute Oral Toxicity (c) | III | 0.6001 | 60.01% |
| Estrogen receptor binding | - | 0.5085 | 50.85% |
| Androgen receptor binding | - | 0.6919 | 69.19% |
| Thyroid receptor binding | - | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | - | 0.5397 | 53.97% |
| Aromatase binding | - | 0.6966 | 69.66% |
| PPAR gamma | - | 0.5337 | 53.37% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9366 | 93.66% |
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 | 92.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.13% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.06% | 97.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.52% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.08% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.90% | 95.56% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 81.32% | 96.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.96% | 85.30% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.93% | 81.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.47% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22833256 |
| LOTUS | LTS0202244 |
| wikiData | Q105218413 |