Vargulin trifluoroacetate salt
| Internal ID | b1acd008-c86b-4166-bae2-03ba857c5fbb |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2-[3-[2-butan-2-yl-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26,30H,3,6,9-10H2,1-2H3,(H4,23,24,25) |
| InChI Key | AVNJFDTZJJNPKF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H27N7O |
| Molecular Weight | 405.50 g/mol |
| Exact Mass | 405.22770851 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 7273-34-9 |
| Cypridinid luciferin |
| SCHEMBL10306596 |
| SCHEMBL20721120 |
| DTXSID40331446 |
| EX-A5517 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.8387 | 83.87% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7540 | 75.40% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5529 | 55.29% |
| BSEP inhibitior | + | 0.9267 | 92.67% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | + | 0.6963 | 69.63% |
| CYP3A4 substrate | + | 0.6060 | 60.60% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.6405 | 64.05% |
| CYP2C9 inhibition | - | 0.7760 | 77.60% |
| CYP2C19 inhibition | - | 0.8273 | 82.73% |
| CYP2D6 inhibition | - | 0.6902 | 69.02% |
| CYP1A2 inhibition | + | 0.5802 | 58.02% |
| CYP2C8 inhibition | + | 0.7492 | 74.92% |
| CYP inhibitory promiscuity | - | 0.8602 | 86.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6533 | 65.33% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9679 | 96.79% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4525 | 45.25% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6366 | 63.66% |
| Acute Oral Toxicity (c) | II | 0.4343 | 43.43% |
| Estrogen receptor binding | + | 0.6952 | 69.52% |
| Androgen receptor binding | + | 0.5458 | 54.58% |
| Thyroid receptor binding | + | 0.8368 | 83.68% |
| Glucocorticoid receptor binding | + | 0.7335 | 73.35% |
| Aromatase binding | + | 0.7495 | 74.95% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.9163 | 91.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4102 | 41.02% |
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 | 98.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.80% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.14% | 83.57% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.01% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.19% | 91.49% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.80% | 87.16% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 89.74% | 93.24% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.84% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.54% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.19% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.77% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.46% | 93.65% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.45% | 91.81% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.03% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.50% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.39% | 94.73% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.73% | 89.92% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.50% | 96.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.88% | 93.81% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.56% | 97.79% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.34% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.21% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.12% | 82.69% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.10% | 96.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135471596 |
| LOTUS | LTS0212224 |
| wikiData | Q7915670 |