CID 75167683
| Internal ID | 8dc4e459-6e69-41da-8120-e90e21222550 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H23BrN8O2/c1-34-22(37)26(35(2)24(34)29)19(16-11-30-17-6-4-3-5-13(16)17)25(21(36)32-23(28)33-25)10-15-14-8-7-12(27)9-18(14)31-20(15)26/h3-9,11,19,29-31H,10H2,1-2H3,(H3,28,32,33,36) |
| InChI Key | FCLRMHVOEFMMCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H23BrN8O2 |
| Molecular Weight | 559.40 g/mol |
| Exact Mass | 558.11273 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.8082 | 80.82% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4546 | 45.46% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.5033 | 50.33% |
| OCT2 inhibitior | - | 0.7779 | 77.79% |
| BSEP inhibitior | + | 0.5704 | 57.04% |
| P-glycoprotein inhibitior | + | 0.7306 | 73.06% |
| P-glycoprotein substrate | + | 0.6844 | 68.44% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7351 | 73.51% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7104 | 71.04% |
| CYP2C19 inhibition | - | 0.6816 | 68.16% |
| CYP2D6 inhibition | - | 0.8626 | 86.26% |
| CYP1A2 inhibition | - | 0.6684 | 66.84% |
| CYP2C8 inhibition | + | 0.6516 | 65.16% |
| CYP inhibitory promiscuity | - | 0.8718 | 87.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5842 | 58.42% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9784 | 97.84% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7274 | 72.74% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8699 | 86.99% |
| Acute Oral Toxicity (c) | III | 0.5583 | 55.83% |
| Estrogen receptor binding | + | 0.7741 | 77.41% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.6642 | 66.42% |
| Glucocorticoid receptor binding | + | 0.6646 | 66.46% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | + | 0.7660 | 76.60% |
| Honey bee toxicity | - | 0.7730 | 77.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8476 | 84.76% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.79% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.09% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.76% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.32% | 93.40% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.23% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.69% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.03% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.86% | 93.99% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.42% | 85.94% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.75% | 85.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.80% | 90.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.55% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.14% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.07% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.18% | 97.09% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.08% | 80.71% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.50% | 89.44% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.04% | 93.03% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.55% | 95.48% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.07% | 85.14% |
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 | 75167683 |
| LOTUS | LTS0049903 |
| wikiData | Q104993211 |