Dibromodeoxytopsentin
| Internal ID | 9b71beb4-d125-4fcb-bb2d-c9ab2d0ef204 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | (6-bromo-1H-indol-3-yl)-[5-(6-bromo-1H-indol-3-yl)-1H-imidazol-2-yl]methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H12Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(26-18)19(27)15-8-24-17-6-11(22)2-4-13(15)17/h1-9,23-24H,(H,25,26) |
| InChI Key | RSGZGJXKRHURTQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H12Br2N4O |
| Molecular Weight | 484.10 g/mol |
| Exact Mass | 483.93574 g/mol |
| Topological Polar Surface Area (TPSA) | 77.30 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL465609 |
| SCHEMBL17537611 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7184 | 71.84% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4679 | 46.79% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8859 | 88.59% |
| P-glycoprotein inhibitior | - | 0.5089 | 50.89% |
| P-glycoprotein substrate | - | 0.8130 | 81.30% |
| CYP3A4 substrate | + | 0.5162 | 51.62% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | + | 0.5756 | 57.56% |
| CYP2C9 inhibition | + | 0.6586 | 65.86% |
| CYP2C19 inhibition | + | 0.8301 | 83.01% |
| CYP2D6 inhibition | - | 0.8586 | 85.86% |
| CYP1A2 inhibition | + | 0.9458 | 94.58% |
| CYP2C8 inhibition | + | 0.6498 | 64.98% |
| CYP inhibitory promiscuity | + | 0.8868 | 88.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8019 | 80.19% |
| Carcinogenicity (trinary) | Non-required | 0.6545 | 65.45% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.7883 | 78.83% |
| Skin irritation | - | 0.8271 | 82.71% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3849 | 38.49% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9108 | 91.08% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8083 | 80.83% |
| Acute Oral Toxicity (c) | III | 0.6461 | 64.61% |
| Estrogen receptor binding | + | 0.8838 | 88.38% |
| Androgen receptor binding | + | 0.7787 | 77.87% |
| Thyroid receptor binding | + | 0.7406 | 74.06% |
| Glucocorticoid receptor binding | + | 0.7770 | 77.70% |
| Aromatase binding | + | 0.8569 | 85.69% |
| PPAR gamma | + | 0.8130 | 81.30% |
| Honey bee toxicity | - | 0.9037 | 90.37% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.4105 | 41.05% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.46% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.06% | 98.75% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.57% | 93.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 93.04% | 96.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.98% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 88.26% | 95.71% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.96% | 89.44% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.87% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.70% | 92.94% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.07% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.34% | 97.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.04% | 81.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.86% | 88.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.82% | 89.62% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.63% | 89.92% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.93% | 81.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.49% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.03% | 94.75% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.59% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11363725 |
| LOTUS | LTS0244359 |
| wikiData | Q105244638 |