Sch 538415
| Internal ID | 8571b8fe-abcb-4c73-a286-6539add0f798 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline quinones |
| IUPAC Name | 1,4,6,9-tetramethylpyrido[3,2-g]quinoline-2,5,8,10-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14N2O4/c1-7-5-9(19)17(3)13-11(7)15(21)12-8(2)6-10(20)18(4)14(12)16(13)22/h5-6H,1-4H3 |
| InChI Key | FUHFHTKNERQJIU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H14N2O4 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 74.80 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 637772-75-9 |
| 1,4,6,9-tetramethyl-Pyrido[3,2-g]quinoline-2,5,8,10(1H,9H)-tetrone |
| CHEMBL124804 |
| SCHEMBL14873833 |
| AKOS040749465 |
| SCH 538415 |
| 1,4,6,9-TETRAMETHYLPYRIDO[3,2-G]QUINOLINE-2,5,8,10-TETRONE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | + | 0.7976 | 79.76% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9534 | 95.34% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6184 | 61.84% |
| P-glycoprotein inhibitior | - | 0.8246 | 82.46% |
| P-glycoprotein substrate | - | 0.9737 | 97.37% |
| CYP3A4 substrate | - | 0.6581 | 65.81% |
| CYP2C9 substrate | + | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | - | 0.6576 | 65.76% |
| CYP2C9 inhibition | - | 0.7324 | 73.24% |
| CYP2C19 inhibition | - | 0.8585 | 85.85% |
| CYP2D6 inhibition | - | 0.9636 | 96.36% |
| CYP1A2 inhibition | - | 0.7030 | 70.30% |
| CYP2C8 inhibition | - | 0.9823 | 98.23% |
| CYP inhibitory promiscuity | - | 0.7208 | 72.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5953 | 59.53% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8201 | 82.01% |
| Skin irritation | - | 0.8422 | 84.22% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4621 | 46.21% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9416 | 94.16% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5577 | 55.77% |
| Acute Oral Toxicity (c) | III | 0.7349 | 73.49% |
| Estrogen receptor binding | + | 0.6538 | 65.38% |
| Androgen receptor binding | + | 0.7449 | 74.49% |
| Thyroid receptor binding | - | 0.6607 | 66.07% |
| Glucocorticoid receptor binding | - | 0.4679 | 46.79% |
| Aromatase binding | - | 0.6165 | 61.65% |
| PPAR gamma | - | 0.7265 | 72.65% |
| Honey bee toxicity | - | 0.9122 | 91.22% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5433 | 54.33% |
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 | 94.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.27% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.59% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.83% | 93.65% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 82.83% | 83.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.20% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.10% | 96.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.49% | 90.00% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 80.17% | 95.70% |
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 | 10469958 |
| LOTUS | LTS0206822 |
| wikiData | Q77520334 |