Tmc-120-A
| Internal ID | 9cfd8a79-b757-4eeb-9aa1-fd3d765a5c7e |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives |
| IUPAC Name | 7-methyl-2-propan-2-ylfuro[3,2-h]isoquinolin-3-one |
| SMILES (Canonical) | CC1=CC2=C(C=N1)C3=C(C=C2)C(=O)C(O3)C(C)C |
| SMILES (Isomeric) | CC1=CC2=C(C=N1)C3=C(C=C2)C(=O)C(O3)C(C)C |
| InChI | InChI=1S/C15H15NO2/c1-8(2)14-13(17)11-5-4-10-6-9(3)16-7-12(10)15(11)18-14/h4-8,14H,1-3H3 |
| InChI Key | JROFCJKUGPMKCQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H15NO2 |
| Molecular Weight | 241.28 g/mol |
| Exact Mass | 241.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 39.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 7-Methyl-2-propan-2-ylfuro[3,2-h]isoquinolin-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6655 | 66.55% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8044 | 80.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9657 | 96.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7693 | 76.93% |
| P-glycoprotein inhibitior | - | 0.8899 | 88.99% |
| P-glycoprotein substrate | - | 0.6939 | 69.39% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8160 | 81.60% |
| CYP3A4 inhibition | - | 0.6259 | 62.59% |
| CYP2C9 inhibition | - | 0.8601 | 86.01% |
| CYP2C19 inhibition | + | 0.8315 | 83.15% |
| CYP2D6 inhibition | - | 0.8041 | 80.41% |
| CYP1A2 inhibition | + | 0.9839 | 98.39% |
| CYP2C8 inhibition | - | 0.7755 | 77.55% |
| CYP inhibitory promiscuity | + | 0.5499 | 54.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4426 | 44.26% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.6887 | 68.87% |
| Skin irritation | - | 0.7953 | 79.53% |
| Skin corrosion | - | 0.9716 | 97.16% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3811 | 38.11% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6676 | 66.76% |
| skin sensitisation | - | 0.7273 | 72.73% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7313 | 73.13% |
| Acute Oral Toxicity (c) | III | 0.7332 | 73.32% |
| Estrogen receptor binding | + | 0.8559 | 85.59% |
| Androgen receptor binding | + | 0.6119 | 61.19% |
| Thyroid receptor binding | - | 0.5286 | 52.86% |
| Glucocorticoid receptor binding | - | 0.4750 | 47.50% |
| Aromatase binding | + | 0.7700 | 77.00% |
| PPAR gamma | - | 0.5881 | 58.81% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6501 | 65.01% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.90% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.44% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.05% | 93.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.88% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.96% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.87% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.61% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.98% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.76% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.91% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.59% | 92.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.57% | 93.40% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.34% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.41% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.10% | 88.42% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.03% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10060242 |
| LOTUS | LTS0080786 |
| wikiData | Q104169812 |