Isobromodeoxytopsentin
| Internal ID | e95dda64-df99-44ea-9882-d366c1db15d8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | (6-bromo-1H-indol-3-yl)-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H13BrN4O/c21-11-5-6-13-15(9-23-17(13)7-11)19(26)20-24-10-18(25-20)14-8-22-16-4-2-1-3-12(14)16/h1-10,22-23H,(H,24,25) |
| InChI Key | BEDNSRVQPOJNPU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H13BrN4O |
| Molecular Weight | 405.20 g/mol |
| Exact Mass | 404.02727 g/mol |
| Topological Polar Surface Area (TPSA) | 77.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| NSC712185 |
| CHEMBL522807 |
| NSC-712185 |
| NCI60_039304 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5366 | 53.66% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4679 | 46.79% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9028 | 90.28% |
| P-glycoprotein inhibitior | - | 0.5372 | 53.72% |
| P-glycoprotein substrate | - | 0.7983 | 79.83% |
| CYP3A4 substrate | + | 0.5933 | 59.33% |
| 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 | + | 0.7689 | 76.89% |
| 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 | - | 0.7804 | 78.04% |
| Skin irritation | - | 0.8271 | 82.71% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5646 | 56.46% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9108 | 91.08% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8191 | 81.91% |
| Acute Oral Toxicity (c) | III | 0.6461 | 64.61% |
| Estrogen receptor binding | + | 0.9437 | 94.37% |
| Androgen receptor binding | + | 0.8129 | 81.29% |
| Thyroid receptor binding | + | 0.7784 | 77.84% |
| Glucocorticoid receptor binding | + | 0.7909 | 79.09% |
| Aromatase binding | + | 0.8768 | 87.68% |
| PPAR gamma | + | 0.8825 | 88.25% |
| Honey bee toxicity | - | 0.8779 | 87.79% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2535 | P11166 | Glucose transporter | 96.54% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 94.29% | 96.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 93.60% | 89.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.58% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.57% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.44% | 94.62% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 90.21% | 85.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 89.65% | 81.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.55% | 88.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.23% | 92.67% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.83% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.64% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.35% | 97.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.17% | 93.24% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.82% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.43% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.31% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.96% | 96.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.34% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 400453 |
| LOTUS | LTS0176930 |
| wikiData | Q104932695 |