Nagelamide C
| Internal ID | 4e19e197-4a1c-4ac8-8519-833cdd617e8b |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Trisubstituted imidazoles > 2,4,5-trisubstituted imidazoles |
| IUPAC Name | N-[(E)-3-[2-amino-4-[(Z)-1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20Br4N10O2/c23-10-6-13(32-17(10)25)19(37)29-4-1-2-12-16(36-22(28)34-12)9(15-8-31-21(27)35-15)3-5-30-20(38)14-7-11(24)18(26)33-14/h1-3,6-8,32-33H,4-5H2,(H,29,37)(H,30,38)(H3,27,31,35)(H3,28,34,36)/b2-1+,9-3- |
| InChI Key | HVSCSPHJFJDZCZ-BARZBYPCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H20Br4N10O2 |
| Molecular Weight | 776.10 g/mol |
| Exact Mass | 775.84632 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| CHEMBL1162469 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9403 | 94.03% |
| Caco-2 | - | 0.8805 | 88.05% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4635 | 46.35% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9831 | 98.31% |
| P-glycoprotein inhibitior | + | 0.7250 | 72.50% |
| P-glycoprotein substrate | + | 0.5349 | 53.49% |
| CYP3A4 substrate | + | 0.5818 | 58.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.6949 | 69.49% |
| CYP2C9 inhibition | - | 0.6574 | 65.74% |
| CYP2C19 inhibition | - | 0.6524 | 65.24% |
| CYP2D6 inhibition | - | 0.8566 | 85.66% |
| CYP1A2 inhibition | + | 0.5112 | 51.12% |
| CYP2C8 inhibition | + | 0.5278 | 52.78% |
| CYP inhibitory promiscuity | - | 0.7233 | 72.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8065 | 80.65% |
| Carcinogenicity (trinary) | Non-required | 0.4695 | 46.95% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.7695 | 76.95% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6449 | 64.49% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7323 | 73.23% |
| Acute Oral Toxicity (c) | III | 0.5856 | 58.56% |
| Estrogen receptor binding | + | 0.7086 | 70.86% |
| Androgen receptor binding | + | 0.5824 | 58.24% |
| Thyroid receptor binding | + | 0.7367 | 73.67% |
| Glucocorticoid receptor binding | + | 0.7171 | 71.71% |
| Aromatase binding | + | 0.7424 | 74.24% |
| PPAR gamma | + | 0.7225 | 72.25% |
| Honey bee toxicity | - | 0.7499 | 74.99% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7598 | 75.98% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 92.81% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.76% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.50% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.34% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.06% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.36% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.32% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.68% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.31% | 89.67% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.29% | 95.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.27% | 94.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.11% | 81.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.65% | 92.29% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 84.53% | 93.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.13% | 90.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.26% | 94.01% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.15% | 85.30% |
| CHEMBL288 | Q08499 | Phosphodiesterase 4D | 81.71% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.08% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.62% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11491208 |
| LOTUS | LTS0219990 |
| wikiData | Q105034405 |