Agelanesin B
| Internal ID | f2db886d-c82b-4d76-83d5-bff9bad97907 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 4-bromo-N-[3-[4-[2-(dimethylamino)ethyl]-2-iodophenoxy]propyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | CN(C)CCC1=CC(=C(C=C1)OCCCNC(=O)C2=CC(=CN2)Br)I |
| SMILES (Isomeric) | CN(C)CCC1=CC(=C(C=C1)OCCCNC(=O)C2=CC(=CN2)Br)I |
| InChI | InChI=1S/C18H23BrIN3O2/c1-23(2)8-6-13-4-5-17(15(20)10-13)25-9-3-7-21-18(24)16-11-14(19)12-22-16/h4-5,10-12,22H,3,6-9H2,1-2H3,(H,21,24) |
| InChI Key | PSXVRJXTHQNIHQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H23BrIN3O2 |
| Molecular Weight | 520.20 g/mol |
| Exact Mass | 519.00184 g/mol |
| Topological Polar Surface Area (TPSA) | 57.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| RefChem:110116 |
| CHEMBL592873 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.5294 | 52.94% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6075 | 60.75% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8903 | 89.03% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.7009 | 70.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5804 | 58.04% |
| P-glycoprotein inhibitior | - | 0.5907 | 59.07% |
| P-glycoprotein substrate | + | 0.7877 | 78.77% |
| CYP3A4 substrate | + | 0.6925 | 69.25% |
| 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 | + | 0.5814 | 58.14% |
| 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 | - | 0.9915 | 99.15% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8027 | 80.27% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9599 | 95.99% |
| Acute Oral Toxicity (c) | III | 0.6294 | 62.94% |
| Estrogen receptor binding | + | 0.6733 | 67.33% |
| Androgen receptor binding | + | 0.6750 | 67.50% |
| Thyroid receptor binding | + | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | - | 0.5386 | 53.86% |
| Aromatase binding | + | 0.6300 | 63.00% |
| PPAR gamma | + | 0.6770 | 67.70% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| 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 | 99.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.13% | 96.38% |
| CHEMBL240 | Q12809 | HERG | 93.47% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.47% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.96% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.72% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.08% | 89.34% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.00% | 89.92% |
| CHEMBL228 | P31645 | Serotonin transporter | 88.04% | 95.51% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.90% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.80% | 96.90% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.19% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.18% | 94.45% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.86% | 94.01% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.61% | 85.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.89% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.85% | 90.20% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 82.61% | 90.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.59% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.53% | 83.57% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.20% | 85.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.88% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.90% | 94.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.90% | 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 | 46232059 |
| LOTUS | LTS0097498 |
| wikiData | Q105214456 |