1-(4-Bromophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one
| Internal ID | a5e3f0ef-56bf-4ba8-a97d-293a4e47c626 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles |
| IUPAC Name | 1-(4-bromophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H20BrNO3/c1-15-12-16-6-11-22(30)25-24(16)21(13-15)28(18-9-7-17(27)8-10-18)26(25)19-4-3-5-23(31-2)20(19)14-29/h3-13,29H,14H2,1-2H3 |
| InChI Key | BHJPVSPYAFUBSY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H20BrNO3 |
| Molecular Weight | 474.30 g/mol |
| Exact Mass | 473.06266 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-(4-Bromophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-4-bromophenyl-2-2-hydroxymethyl-3-methoxyphenyl-7-methylbenzocdindol-3-one.jpg "2D Structure of 1-(4-Bromophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6279 | 62.79% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5053 | 50.53% |
| OATP2B1 inhibitior | - | 0.7243 | 72.43% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9333 | 93.33% |
| P-glycoprotein inhibitior | + | 0.6889 | 68.89% |
| P-glycoprotein substrate | - | 0.5597 | 55.97% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.5238 | 52.38% |
| CYP2C9 inhibition | + | 0.6296 | 62.96% |
| CYP2C19 inhibition | + | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.7147 | 71.47% |
| CYP1A2 inhibition | + | 0.8119 | 81.19% |
| CYP2C8 inhibition | + | 0.6682 | 66.82% |
| CYP inhibitory promiscuity | + | 0.9407 | 94.07% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8359 | 83.59% |
| Carcinogenicity (trinary) | Non-required | 0.3689 | 36.89% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8783 | 87.83% |
| Skin irritation | - | 0.8385 | 83.85% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4322 | 43.22% |
| Micronuclear | + | 0.7574 | 75.74% |
| Hepatotoxicity | + | 0.5852 | 58.52% |
| skin sensitisation | - | 0.8632 | 86.32% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.6272 | 62.72% |
| Estrogen receptor binding | + | 0.8823 | 88.23% |
| Androgen receptor binding | + | 0.7247 | 72.47% |
| Thyroid receptor binding | + | 0.5848 | 58.48% |
| Glucocorticoid receptor binding | + | 0.9012 | 90.12% |
| Aromatase binding | + | 0.7063 | 70.63% |
| PPAR gamma | + | 0.8595 | 85.95% |
| Honey bee toxicity | - | 0.8388 | 83.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.07% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.66% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.05% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.49% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 92.50% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.98% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.79% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.90% | 95.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.75% | 93.31% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.52% | 80.78% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 85.85% | 94.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.21% | 96.95% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.85% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.46% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.43% | 85.14% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 83.32% | 92.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.05% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.36% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.77% | 97.21% |
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 | 163107461 |
| LOTUS | LTS0120361 |
| wikiData | Q104936005 |