Muscarinic receptor antagonist 1
| Internal ID | 44e451dc-f9df-486a-96d0-1c9f1571de4a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Alpha-amino ketones |
| IUPAC Name | 2-[4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22) |
| InChI Key | YLKMPCDZOHNNJU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H33N7O |
| Molecular Weight | 327.47 g/mol |
| Exact Mass | 327.27465870 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| Muscarinic receptor antagonist 1 |
| SCHEMBL16431806 |
| BDBM50292438 |
| 4-amino-1,13-diguanidino-5-tridecanone |
| 1,-(4-amino-5-oxotridecane-1,13-diyl)diguanidine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9412 | 94.12% |
| Caco-2 | - | 0.8109 | 81.09% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6384 | 63.84% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9565 | 95.65% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7909 | 79.09% |
| P-glycoprotein inhibitior | - | 0.8050 | 80.50% |
| P-glycoprotein substrate | - | 0.7943 | 79.43% |
| CYP3A4 substrate | - | 0.6168 | 61.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3943 | 39.43% |
| CYP3A4 inhibition | - | 0.9461 | 94.61% |
| CYP2C9 inhibition | - | 0.8996 | 89.96% |
| CYP2C19 inhibition | - | 0.8927 | 89.27% |
| CYP2D6 inhibition | - | 0.8712 | 87.12% |
| CYP1A2 inhibition | - | 0.7137 | 71.37% |
| CYP2C8 inhibition | - | 0.9685 | 96.85% |
| CYP inhibitory promiscuity | - | 0.9388 | 93.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9265 | 92.65% |
| Eye irritation | - | 0.7881 | 78.81% |
| Skin irritation | - | 0.5316 | 53.16% |
| Skin corrosion | - | 0.5629 | 56.29% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6438 | 64.38% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8369 | 83.69% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6854 | 68.54% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4663 | 46.63% |
| Acute Oral Toxicity (c) | III | 0.5436 | 54.36% |
| Estrogen receptor binding | + | 0.5333 | 53.33% |
| Androgen receptor binding | - | 0.7948 | 79.48% |
| Thyroid receptor binding | + | 0.6214 | 62.14% |
| Glucocorticoid receptor binding | - | 0.5067 | 50.67% |
| Aromatase binding | - | 0.5881 | 58.81% |
| PPAR gamma | + | 0.5921 | 59.21% |
| Honey bee toxicity | - | 0.9174 | 91.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5376 | 53.76% |
| Fish aquatic toxicity | - | 0.9636 | 96.36% |
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 | 97.14% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.78% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.67% | 83.82% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.20% | 97.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.55% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.30% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.75% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.39% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.63% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.89% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.02% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.58% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 81.68% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.08% | 95.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.06% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44575653 |
| LOTUS | LTS0014192 |
| wikiData | Q77383000 |