3-butyl-1H-pyrazolo[1,5-b]isoquinolin-9-one
| Internal ID | 4a4c82bb-5244-4c01-a019-b8e827b213bf |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 3-butyl-1H-pyrazolo[1,5-b]isoquinolin-9-one |
| SMILES (Canonical) | CCCCC1=CNN2C1=CC3=CC=CC=C3C2=O |
| SMILES (Isomeric) | CCCCC1=CNN2C1=CC3=CC=CC=C3C2=O |
| InChI | InChI=1S/C15H16N2O/c1-2-3-6-12-10-16-17-14(12)9-11-7-4-5-8-13(11)15(17)18/h4-5,7-10,16H,2-3,6H2,1H3 |
| InChI Key | KDCMAABJEFHCHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16N2O |
| Molecular Weight | 240.30 g/mol |
| Exact Mass | 240.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-butyl-1H-pyrazolo[1,5-b]isoquinolin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-butyl-1h-pyrazolo15-bisoquinolin-9-one.jpg "2D Structure of 3-butyl-1H-pyrazolo[1,5-b]isoquinolin-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8737 | 87.37% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6385 | 63.85% |
| BSEP inhibitior | - | 0.6505 | 65.05% |
| P-glycoprotein inhibitior | - | 0.8230 | 82.30% |
| P-glycoprotein substrate | - | 0.6651 | 66.51% |
| CYP3A4 substrate | + | 0.5237 | 52.37% |
| CYP2C9 substrate | - | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.6139 | 61.39% |
| CYP2C9 inhibition | - | 0.5633 | 56.33% |
| CYP2C19 inhibition | - | 0.6691 | 66.91% |
| CYP2D6 inhibition | - | 0.7822 | 78.22% |
| CYP1A2 inhibition | + | 0.8080 | 80.80% |
| CYP2C8 inhibition | - | 0.6304 | 63.04% |
| CYP inhibitory promiscuity | + | 0.6133 | 61.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5736 | 57.36% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9371 | 93.71% |
| Skin irritation | - | 0.7739 | 77.39% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | + | 0.6346 | 63.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7923 | 79.23% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.8118 | 81.18% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5901 | 59.01% |
| Acute Oral Toxicity (c) | III | 0.5728 | 57.28% |
| Estrogen receptor binding | + | 0.7603 | 76.03% |
| Androgen receptor binding | - | 0.5235 | 52.35% |
| Thyroid receptor binding | + | 0.7431 | 74.31% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | + | 0.7285 | 72.85% |
| PPAR gamma | + | 0.8327 | 83.27% |
| Honey bee toxicity | - | 0.9728 | 97.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8504 | 85.04% |
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 | 99.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.69% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.50% | 93.99% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.45% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.01% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.82% | 95.51% |
| CHEMBL240 | Q12809 | HERG | 89.50% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.42% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.03% | 97.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.64% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.36% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.55% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.93% | 87.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.50% | 82.69% |
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 | 10377004 |
| LOTUS | LTS0264662 |
| wikiData | Q75069800 |