Nagelamide B
| Internal ID | 11e8aeb3-d211-4a55-8227-e84a59b5832b |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Trisubstituted imidazoles > 2,4,5-trisubstituted imidazoles |
| IUPAC Name | N-[(E)-3-[2-amino-5-[(1S,2S)-1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22Br4N10O3/c23-8-4-11(32-17(8)25)19(38)29-3-1-2-10-16(36-22(28)34-10)15(13-6-31-21(27)35-13)14(37)7-30-20(39)12-5-9(24)18(26)33-12/h1-2,4-6,14-15,32-33,37H,3,7H2,(H,29,38)(H,30,39)(H3,27,31,35)(H3,28,34,36)/b2-1+/t14-,15-/m1/s1 |
| InChI Key | HFPWHJMMBLRRMI-RIVGAVQESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H22Br4N10O3 |
| Molecular Weight | 794.10 g/mol |
| Exact Mass | 793.85689 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| CHEMBL1162468 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8299 | 82.99% |
| Caco-2 | - | 0.8825 | 88.25% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6001 | 60.01% |
| OATP2B1 inhibitior | - | 0.7099 | 70.99% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9739 | 97.39% |
| P-glycoprotein inhibitior | + | 0.7044 | 70.44% |
| P-glycoprotein substrate | + | 0.6548 | 65.48% |
| CYP3A4 substrate | + | 0.5718 | 57.18% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.8589 | 85.89% |
| CYP2C9 inhibition | - | 0.7775 | 77.75% |
| CYP2C19 inhibition | - | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.8779 | 87.79% |
| CYP1A2 inhibition | - | 0.6455 | 64.55% |
| CYP2C8 inhibition | - | 0.5900 | 59.00% |
| CYP inhibitory promiscuity | - | 0.8838 | 88.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7622 | 76.22% |
| Carcinogenicity (trinary) | Non-required | 0.4556 | 45.56% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4715 | 47.15% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6525 | 65.25% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8367 | 83.67% |
| Acute Oral Toxicity (c) | III | 0.6195 | 61.95% |
| Estrogen receptor binding | + | 0.6597 | 65.97% |
| Androgen receptor binding | + | 0.5439 | 54.39% |
| Thyroid receptor binding | + | 0.7023 | 70.23% |
| Glucocorticoid receptor binding | + | 0.6643 | 66.43% |
| Aromatase binding | + | 0.6646 | 66.46% |
| PPAR gamma | + | 0.6562 | 65.62% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5991 | 59.91% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.39% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.79% | 92.29% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 93.96% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.31% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.82% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.66% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.02% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.63% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.38% | 94.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.10% | 89.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.31% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.00% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.41% | 90.17% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.64% | 95.39% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.09% | 98.59% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.07% | 94.01% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.05% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.73% | 94.42% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.50% | 92.88% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.07% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11193636 |
| LOTUS | LTS0162857 |
| wikiData | Q105027448 |