Agelanesin C
| Internal ID | 86eac0b5-ebc6-49ff-b1aa-1babb7a5c593 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 4,5-dibromo-N-[3-[2-bromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | CN(C)CCC1=CC(=C(C=C1)OCCCNC(=O)C2=CC(=C(N2)Br)Br)Br |
| SMILES (Isomeric) | CN(C)CCC1=CC(=C(C=C1)OCCCNC(=O)C2=CC(=C(N2)Br)Br)Br |
| InChI | InChI=1S/C18H22Br3N3O2/c1-24(2)8-6-12-4-5-16(13(19)10-12)26-9-3-7-22-18(25)15-11-14(20)17(21)23-15/h4-5,10-11,23H,3,6-9H2,1-2H3,(H,22,25) |
| InChI Key | GUGUXLUNDIQBBZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H22Br3N3O2 |
| Molecular Weight | 552.10 g/mol |
| Exact Mass | 550.92417 g/mol |
| Topological Polar Surface Area (TPSA) | 57.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEMBL598108 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6183 | 61.83% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5727 | 57.27% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.7009 | 70.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7113 | 71.13% |
| P-glycoprotein inhibitior | - | 0.5176 | 51.76% |
| P-glycoprotein substrate | + | 0.7965 | 79.65% |
| CYP3A4 substrate | + | 0.6926 | 69.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4219 | 42.19% |
| CYP3A4 inhibition | - | 0.8455 | 84.55% |
| CYP2C9 inhibition | - | 0.8160 | 81.60% |
| CYP2C19 inhibition | - | 0.6626 | 66.26% |
| CYP2D6 inhibition | - | 0.6212 | 62.12% |
| CYP1A2 inhibition | + | 0.6543 | 65.43% |
| CYP2C8 inhibition | + | 0.5619 | 56.19% |
| CYP inhibitory promiscuity | + | 0.5199 | 51.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7871 | 78.71% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9711 | 97.11% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8319 | 83.19% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7174 | 71.74% |
| skin sensitisation | - | 0.8485 | 84.85% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9819 | 98.19% |
| Acute Oral Toxicity (c) | III | 0.6407 | 64.07% |
| Estrogen receptor binding | + | 0.8090 | 80.90% |
| Androgen receptor binding | + | 0.7196 | 71.96% |
| Thyroid receptor binding | + | 0.5914 | 59.14% |
| Glucocorticoid receptor binding | + | 0.5549 | 55.49% |
| Aromatase binding | + | 0.7298 | 72.98% |
| PPAR gamma | + | 0.7367 | 73.67% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | - | 0.4833 | 48.33% |
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 | 99.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.85% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.98% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.91% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.55% | 89.67% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 90.49% | 85.49% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.87% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.65% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.39% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.29% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.88% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.69% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.54% | 90.08% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.26% | 83.57% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.25% | 95.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.25% | 98.59% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.15% | 94.01% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.59% | 96.90% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.76% | 89.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.36% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.97% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.15% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.92% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.66% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46232060 |
| LOTUS | LTS0274795 |
| wikiData | Q105020126 |