Agelanesin D
| Internal ID | 9966f77c-fc8b-4840-ad16-b71567d7c98e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 4,5-dibromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22Br2IN3O2/c1-24(2)8-6-12-4-5-16(14(21)10-12)26-9-3-7-22-18(25)15-11-13(19)17(20)23-15/h4-5,10-11,23H,3,6-9H2,1-2H3,(H,22,25) |
| InChI Key | CCGQVOAULLCHMD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H22Br2IN3O2 |
| Molecular Weight | 599.10 g/mol |
| Exact Mass | 598.91030 g/mol |
| Topological Polar Surface Area (TPSA) | 57.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEMBL598109 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.6011 | 60.11% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6075 | 60.75% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.7009 | 70.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6902 | 69.02% |
| P-glycoprotein inhibitior | - | 0.4867 | 48.67% |
| P-glycoprotein substrate | + | 0.7883 | 78.83% |
| CYP3A4 substrate | + | 0.7019 | 70.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3830 | 38.30% |
| CYP3A4 inhibition | - | 0.8237 | 82.37% |
| CYP2C9 inhibition | - | 0.8296 | 82.96% |
| CYP2C19 inhibition | - | 0.6828 | 68.28% |
| CYP2D6 inhibition | - | 0.6171 | 61.71% |
| CYP1A2 inhibition | + | 0.6571 | 65.71% |
| CYP2C8 inhibition | + | 0.6702 | 67.02% |
| CYP inhibitory promiscuity | + | 0.5280 | 52.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7871 | 78.71% |
| Carcinogenicity (trinary) | Non-required | 0.6357 | 63.57% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9796 | 97.96% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8067 | 80.67% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6549 | 65.49% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9669 | 96.69% |
| Acute Oral Toxicity (c) | III | 0.6294 | 62.94% |
| Estrogen receptor binding | + | 0.7645 | 76.45% |
| Androgen receptor binding | + | 0.7579 | 75.79% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.5603 | 56.03% |
| Aromatase binding | + | 0.6618 | 66.18% |
| PPAR gamma | + | 0.6979 | 69.79% |
| Honey bee toxicity | - | 0.8178 | 81.78% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | - | 0.4585 | 45.85% |
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 | 99.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.80% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.49% | 94.73% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 91.97% | 85.49% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.66% | 89.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.33% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.00% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.25% | 96.38% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.59% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.09% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.87% | 94.75% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 87.86% | 94.01% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.02% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.62% | 91.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.78% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.27% | 90.08% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.82% | 96.21% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.48% | 95.51% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.41% | 98.59% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.38% | 89.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.05% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.50% | 85.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.66% | 96.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.43% | 85.31% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.18% | 90.24% |
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 | 46232061 |
| LOTUS | LTS0110576 |
| wikiData | Q104953300 |