Caerulomycin I
| Internal ID | d3c529fb-366e-4612-9890-65b3823d934d |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | N,4-dimethoxy-6-pyridin-2-ylpyridine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H13N3O3/c1-18-9-7-11(10-5-3-4-6-14-10)15-12(8-9)13(17)16-19-2/h3-8H,1-2H3,(H,16,17) |
| InChI Key | JYJANIYSNABJRT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H13N3O3 |
| Molecular Weight | 259.26 g/mol |
| Exact Mass | 259.09569129 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL1823034 |
| CHEBI:69228 |
| DTXSID901242402 |
| 1315331-80-6 |
| N,4-dimethoxy-2,2'-bipyridine-6-carboxamide |
| [2,2a(2)-Bipyridine]-6-carboxamide, N,4-dimethoxy- |
| Q27137567 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.7117 | 71.17% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8887 | 88.87% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9664 | 96.64% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6160 | 61.60% |
| P-glycoprotein inhibitior | - | 0.8116 | 81.16% |
| P-glycoprotein substrate | - | 0.7248 | 72.48% |
| CYP3A4 substrate | - | 0.5385 | 53.85% |
| CYP2C9 substrate | - | 0.8300 | 83.00% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.7121 | 71.21% |
| CYP2C9 inhibition | - | 0.8507 | 85.07% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5877 | 58.77% |
| CYP inhibitory promiscuity | + | 0.7442 | 74.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4602 | 46.02% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.6158 | 61.58% |
| Skin irritation | - | 0.8230 | 82.30% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3888 | 38.88% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5614 | 56.14% |
| skin sensitisation | - | 0.8998 | 89.98% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5959 | 59.59% |
| Acute Oral Toxicity (c) | III | 0.6569 | 65.69% |
| Estrogen receptor binding | + | 0.5840 | 58.40% |
| Androgen receptor binding | - | 0.4812 | 48.12% |
| Thyroid receptor binding | + | 0.6990 | 69.90% |
| Glucocorticoid receptor binding | + | 0.7190 | 71.90% |
| Aromatase binding | + | 0.8355 | 83.55% |
| PPAR gamma | - | 0.5221 | 52.21% |
| Honey bee toxicity | - | 0.9454 | 94.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7868 | 78.68% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.49% | 87.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.77% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.34% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.31% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.14% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.89% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.55% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.74% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.87% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.84% | 97.53% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.61% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.54% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.92% | 93.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.81% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.95% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.80% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.51% | 99.15% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.49% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53484025 |
| LOTUS | LTS0238195 |
| wikiData | Q27137567 |