3,5-dibromo-4-(2,5-dibromoindol-1-yl)-7-methoxy-1H-indole
| Internal ID | d0644fc5-fdfe-441a-bb89-022c73b557bd |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3,5-dibromo-4-(2,5-dibromoindol-1-yl)-7-methoxy-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H10Br4N2O/c1-24-13-6-10(19)17(15-11(20)7-22-16(13)15)23-12-3-2-9(18)4-8(12)5-14(23)21/h2-7,22H,1H3 |
| InChI Key | SKVSPDSBOODHIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H10Br4N2O |
| Molecular Weight | 577.90 g/mol |
| Exact Mass | 577.74856 g/mol |
| Topological Polar Surface Area (TPSA) | 30.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6436 | 64.36% |
| Blood Brain Barrier | + | 0.7604 | 76.04% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3790 | 37.90% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6718 | 67.18% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6725 | 67.25% |
| CYP3A4 substrate | + | 0.5400 | 54.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6786 | 67.86% |
| CYP3A4 inhibition | + | 0.7958 | 79.58% |
| CYP2C9 inhibition | + | 0.8168 | 81.68% |
| CYP2C19 inhibition | + | 0.8842 | 88.42% |
| CYP2D6 inhibition | + | 0.6696 | 66.96% |
| CYP1A2 inhibition | + | 0.9673 | 96.73% |
| CYP2C8 inhibition | + | 0.6899 | 68.99% |
| CYP inhibitory promiscuity | + | 0.9862 | 98.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7885 | 78.85% |
| Carcinogenicity (trinary) | Warning | 0.3531 | 35.31% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.7888 | 78.88% |
| Skin irritation | - | 0.8204 | 82.04% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6477 | 64.77% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | - | 0.9026 | 90.26% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7179 | 71.79% |
| Acute Oral Toxicity (c) | III | 0.6883 | 68.83% |
| Estrogen receptor binding | + | 0.7996 | 79.96% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7998 | 79.98% |
| Glucocorticoid receptor binding | + | 0.8643 | 86.43% |
| Aromatase binding | + | 0.8181 | 81.81% |
| PPAR gamma | + | 0.7995 | 79.95% |
| Honey bee toxicity | - | 0.8646 | 86.46% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9392 | 93.92% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.03% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.85% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.24% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.05% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.30% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.20% | 98.75% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 86.98% | 95.39% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.54% | 93.24% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.14% | 85.30% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.34% | 83.82% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 83.25% | 96.11% |
| CHEMBL240 | Q12809 | HERG | 82.44% | 89.76% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 82.35% | 96.74% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.21% | 85.49% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.19% | 89.44% |
| CHEMBL4105832 | P38919 | Eukaryotic initiation factor 4A-III | 81.06% | 93.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.05% | 94.45% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.28% | 95.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.21% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.15% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162921752 |
| LOTUS | LTS0205805 |
| wikiData | Q105255068 |