Nagelamide F
| Internal ID | 613988d0-6446-4e83-89ad-5bc4450c1fc9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[[(4S,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23Br3N10O2/c23-9-2-13(28-5-9)19(36)29-4-8-1-12-17(35-22(27)33-12)16(15-7-31-21(26)34-15)10(8)6-30-20(37)14-3-11(24)18(25)32-14/h2-3,5,7-8,10,16,28,32H,1,4,6H2,(H,29,36)(H,30,37)(H3,26,31,34)(H3,27,33,35)/t8-,10-,16+/m1/s1 |
| InChI Key | ZPPBXYMLLGMARQ-FUXNSRLFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H23Br3N10O2 |
| Molecular Weight | 699.20 g/mol |
| Exact Mass | 697.95351 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| CHEMBL1162472 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | - | 0.8478 | 84.78% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.3937 | 39.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8232 | 82.32% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9308 | 93.08% |
| P-glycoprotein inhibitior | + | 0.6913 | 69.13% |
| P-glycoprotein substrate | + | 0.7614 | 76.14% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.5986 | 59.86% |
| CYP2C9 inhibition | - | 0.6685 | 66.85% |
| CYP2C19 inhibition | - | 0.6072 | 60.72% |
| CYP2D6 inhibition | - | 0.7565 | 75.65% |
| CYP1A2 inhibition | + | 0.6328 | 63.28% |
| CYP2C8 inhibition | + | 0.6946 | 69.46% |
| CYP inhibitory promiscuity | - | 0.6620 | 66.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7522 | 75.22% |
| Carcinogenicity (trinary) | Non-required | 0.5949 | 59.49% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9554 | 95.54% |
| Skin irritation | - | 0.7730 | 77.30% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3600 | 36.00% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9294 | 92.94% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.7000 | 70.00% |
| Androgen receptor binding | + | 0.6564 | 65.64% |
| Thyroid receptor binding | + | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | + | 0.6303 | 63.03% |
| Aromatase binding | + | 0.6567 | 65.67% |
| PPAR gamma | + | 0.6464 | 64.64% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7874 | 78.74% |
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 | 97.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.08% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.73% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.20% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.49% | 85.30% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.73% | 97.53% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.39% | 96.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.13% | 89.34% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 91.09% | 90.48% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.26% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.27% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.02% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.80% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.54% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.28% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.91% | 94.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.79% | 99.17% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.75% | 95.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.19% | 99.15% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.25% | 89.67% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 82.81% | 93.53% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.80% | 92.88% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.83% | 88.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.41% | 95.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.72% | 83.82% |
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 | 11787337 |
| LOTUS | LTS0242419 |
| wikiData | Q105381073 |