3-Ethyl-1H-pyrazolo[1,5-b]isoquinolin-9-one
| Internal ID | 4038a0ba-84d1-4c5b-8c87-03da550251a5 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 3-ethyl-1H-pyrazolo[1,5-b]isoquinolin-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12N2O/c1-2-9-8-14-15-12(9)7-10-5-3-4-6-11(10)13(15)16/h3-8,14H,2H2,1H3 |
| InChI Key | UZYOAABLDARZHO-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H12N2O |
| Molecular Weight | 212.25 g/mol |
| Exact Mass | 212.094963011 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3-Ethyl-1H-pyrazolo[1,5-b]isoquinolin-9-one |
| CHEBI:203480 |
![2D Structure of 3-Ethyl-1H-pyrazolo[1,5-b]isoquinolin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-ethyl-1h-pyrazolo15-bisoquinolin-9-one.jpg "2D Structure of 3-Ethyl-1H-pyrazolo[1,5-b]isoquinolin-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.9389 | 93.89% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8334 | 83.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.7635 | 76.35% |
| BSEP inhibitior | - | 0.6873 | 68.73% |
| P-glycoprotein inhibitior | - | 0.9655 | 96.55% |
| P-glycoprotein substrate | - | 0.8833 | 88.33% |
| CYP3A4 substrate | - | 0.5516 | 55.16% |
| CYP2C9 substrate | - | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.6446 | 64.46% |
| CYP2C9 inhibition | - | 0.7828 | 78.28% |
| CYP2C19 inhibition | - | 0.7895 | 78.95% |
| CYP2D6 inhibition | - | 0.8121 | 81.21% |
| CYP1A2 inhibition | + | 0.8291 | 82.91% |
| CYP2C8 inhibition | - | 0.8680 | 86.80% |
| CYP inhibitory promiscuity | + | 0.6677 | 66.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8292 | 82.92% |
| Skin irritation | - | 0.7857 | 78.57% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3724 | 37.24% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7429 | 74.29% |
| skin sensitisation | - | 0.8183 | 81.83% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6006 | 60.06% |
| Acute Oral Toxicity (c) | III | 0.5917 | 59.17% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | - | 0.5805 | 58.05% |
| Thyroid receptor binding | + | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.6276 | 62.76% |
| Aromatase binding | + | 0.7601 | 76.01% |
| PPAR gamma | + | 0.5448 | 54.48% |
| Honey bee toxicity | - | 0.9523 | 95.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6404 | 64.04% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.30% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.11% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 88.14% | 95.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.94% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10081903 |
| LOTUS | LTS0218075 |
| wikiData | Q77378010 |