7-(Chloroamino)-3-methylisoquinoline-5,8-dione
| Internal ID | dfe4a3ba-10dc-40db-9335-3b70f89ebf64 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 7-(chloroamino)-3-methylisoquinoline-5,8-dione |
| SMILES (Canonical) | CC1=CC2=C(C=N1)C(=O)C(=CC2=O)NCl |
| SMILES (Isomeric) | CC1=CC2=C(C=N1)C(=O)C(=CC2=O)NCl |
| InChI | InChI=1S/C10H7ClN2O2/c1-5-2-6-7(4-12-5)10(15)8(13-11)3-9(6)14/h2-4,13H,1H3 |
| InChI Key | VDPSJHCMNAIPRM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H7ClN2O2 |
| Molecular Weight | 222.63 g/mol |
| Exact Mass | 222.0196052 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL29886187 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6934 | 69.34% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7247 | 72.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8113 | 81.13% |
| P-glycoprotein inhibitior | - | 0.9607 | 96.07% |
| P-glycoprotein substrate | - | 0.8644 | 86.44% |
| CYP3A4 substrate | + | 0.5417 | 54.17% |
| CYP2C9 substrate | - | 0.7683 | 76.83% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | + | 0.7458 | 74.58% |
| CYP2C9 inhibition | + | 0.5851 | 58.51% |
| CYP2C19 inhibition | + | 0.6935 | 69.35% |
| CYP2D6 inhibition | - | 0.7698 | 76.98% |
| CYP1A2 inhibition | + | 0.7522 | 75.22% |
| CYP2C8 inhibition | - | 0.8819 | 88.19% |
| CYP inhibitory promiscuity | + | 0.9234 | 92.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4943 | 49.43% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.6637 | 66.37% |
| Skin irritation | - | 0.7429 | 74.29% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6995 | 69.95% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8474 | 84.74% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7461 | 74.61% |
| Acute Oral Toxicity (c) | III | 0.6369 | 63.69% |
| Estrogen receptor binding | + | 0.6172 | 61.72% |
| Androgen receptor binding | - | 0.5398 | 53.98% |
| Thyroid receptor binding | - | 0.5325 | 53.25% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6678 | 66.78% |
| PPAR gamma | - | 0.6648 | 66.48% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6471 | 64.71% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.47% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.43% | 89.34% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 92.17% | 95.52% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.26% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.10% | 96.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.76% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.56% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.11% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.47% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.41% | 90.71% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 81.37% | 95.72% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.80% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.37% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46879288 |
| LOTUS | LTS0147270 |
| wikiData | Q105284317 |