WS 9659 B
| Internal ID | 0c700b99-0484-49f1-a6b2-71160c8a11b3 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 2-chloro-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]phenazin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23ClN2O/c1-14-12-22(2,3)11-10-15(14)13-25-18-7-5-4-6-17(18)24-20-19(25)9-8-16(23)21(20)26/h4-9H,10-13H2,1-3H3 |
| InChI Key | UTTPOQJPJBHXNA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H23ClN2O |
| Molecular Weight | 366.90 g/mol |
| Exact Mass | 366.1498911 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| WS-9659B |
| 123313-61-1 |
| DTXSID00153949 |
| RefChem:934252 |
| DTXCID7076440 |
| 2-chloro-5-[(2,4,4-trimethylcyclohexen-1-yl)methyl]phenazin-1-one |
| WS-9659 B |
| SCHEMBL31659321 |
| CHEBI:224680 |
| 2-Chloro-5-[(2,4,4-trimethylcyclohex-1-en-1-yl)methyl]phenazin-1(5H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.7322 | 73.22% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6919 | 69.19% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | + | 0.7636 | 76.36% |
| P-glycoprotein substrate | - | 0.8315 | 83.15% |
| CYP3A4 substrate | + | 0.6849 | 68.49% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.7399 | 73.99% |
| CYP2C9 inhibition | - | 0.5935 | 59.35% |
| CYP2C19 inhibition | + | 0.5138 | 51.38% |
| CYP2D6 inhibition | - | 0.6104 | 61.04% |
| CYP1A2 inhibition | + | 0.5608 | 56.08% |
| CYP2C8 inhibition | + | 0.5938 | 59.38% |
| CYP inhibitory promiscuity | + | 0.8867 | 88.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8638 | 86.38% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.7527 | 75.27% |
| Skin corrosion | - | 0.8960 | 89.60% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9224 | 92.24% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6274 | 62.74% |
| skin sensitisation | - | 0.7794 | 77.94% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | III | 0.6248 | 62.48% |
| Estrogen receptor binding | + | 0.8405 | 84.05% |
| Androgen receptor binding | + | 0.7186 | 71.86% |
| Thyroid receptor binding | + | 0.7087 | 70.87% |
| Glucocorticoid receptor binding | + | 0.8224 | 82.24% |
| Aromatase binding | + | 0.7579 | 75.79% |
| PPAR gamma | + | 0.8497 | 84.97% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.78% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.31% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.08% | 92.98% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 91.28% | 85.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.91% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.22% | 94.75% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.84% | 85.94% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.70% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.19% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.78% | 89.44% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.48% | 85.14% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 86.40% | 98.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.65% | 95.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.31% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.14% | 92.97% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.76% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.06% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.69% | 93.40% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.38% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.92% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.51% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 80.64% | 97.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.02% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 196778 |
| LOTUS | LTS0270295 |
| wikiData | Q104916339 |