3,6-Dibromo-1h-indole
| Internal ID | e2ef887d-24f1-4e08-abe2-e18b63b3c96d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3,6-dibromo-1H-indole |
| SMILES (Canonical) | C1=CC2=C(C=C1Br)NC=C2Br |
| SMILES (Isomeric) | C1=CC2=C(C=C1Br)NC=C2Br |
| InChI | InChI=1S/C8H5Br2N/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-4,11H |
| InChI Key | PJAIMBYNTXNOCN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C8H5Br2N |
| Molecular Weight | 274.94 g/mol |
| Exact Mass | 274.87682 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 74076-56-5 |
| POTASSIUMFLUORIDEDIHYDRATE |
| DTXSID40615995 |
| AKOS011323930 |
| FT-0658620 |
| EN300-1275486 |
| A838005 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8138 | 81.38% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.8358 | 83.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9584 | 95.84% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8427 | 84.27% |
| P-glycoprotein inhibitior | - | 0.9824 | 98.24% |
| P-glycoprotein substrate | - | 0.9480 | 94.80% |
| CYP3A4 substrate | - | 0.6863 | 68.63% |
| 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 | - | 0.8216 | 82.16% |
| 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 | + | 0.9649 | 96.49% |
| Skin irritation | + | 0.5330 | 53.30% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5829 | 58.29% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6573 | 65.73% |
| skin sensitisation | - | 0.6681 | 66.81% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8822 | 88.22% |
| Nephrotoxicity | - | 0.8476 | 84.76% |
| Acute Oral Toxicity (c) | III | 0.6584 | 65.84% |
| Estrogen receptor binding | - | 0.5561 | 55.61% |
| Androgen receptor binding | - | 0.5278 | 52.78% |
| Thyroid receptor binding | - | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | - | 0.7206 | 72.06% |
| Aromatase binding | - | 0.6849 | 68.49% |
| PPAR gamma | + | 0.5625 | 56.25% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 95.18% | 96.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.00% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.31% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.24% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.68% | 91.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.87% | 85.30% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.63% | 93.40% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.42% | 93.24% |
| CHEMBL4105832 | P38919 | Eukaryotic initiation factor 4A-III | 82.93% | 93.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.95% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.13% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.10% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21575357 |
| LOTUS | LTS0215173 |
| wikiData | Q82517764 |