Lymphostin
| Internal ID | 920c2110-ae03-4811-b41e-c44290b493d9 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | N-[11-imino-6-[(E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14N4O3/c1-8(21)19-12-6-10(17)15-14-9(7-18-15)5-11(20-16(12)14)13(22)3-4-23-2/h3-7,17,20H,1-2H3,(H,19,21)/b4-3+,17-10? |
| InChI Key | CIKGKOXFNOXNHH-NDLWLLKHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H14N4O3 |
| Molecular Weight | 310.31 g/mol |
| Exact Mass | 310.10659032 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| LK6-A |
| CHEBI:157684 |
| PD128662 |
| N-{8-amino-4-[(2E)-3-methoxyprop-2-enoyl]pyrrolo[4,3,2-de]quinolin-6-yl}acetamide |
| 191474-39-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9429 | 94.29% |
| Caco-2 | + | 0.5339 | 53.39% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4196 | 41.96% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7377 | 73.77% |
| P-glycoprotein inhibitior | - | 0.5317 | 53.17% |
| P-glycoprotein substrate | + | 0.5483 | 54.83% |
| CYP3A4 substrate | + | 0.5925 | 59.25% |
| CYP2C9 substrate | + | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | + | 0.6547 | 65.47% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5535 | 55.35% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | + | 0.6766 | 67.66% |
| CYP2C8 inhibition | + | 0.6012 | 60.12% |
| CYP inhibitory promiscuity | + | 0.8400 | 84.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5465 | 54.65% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.8078 | 80.78% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4434 | 44.34% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.9124 | 91.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6802 | 68.02% |
| Estrogen receptor binding | + | 0.9172 | 91.72% |
| Androgen receptor binding | + | 0.6912 | 69.12% |
| Thyroid receptor binding | + | 0.7322 | 73.22% |
| Glucocorticoid receptor binding | + | 0.8336 | 83.36% |
| Aromatase binding | + | 0.7335 | 73.35% |
| PPAR gamma | + | 0.8479 | 84.79% |
| Honey bee toxicity | - | 0.8289 | 82.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6466 | 64.66% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.42% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.53% | 89.34% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 97.12% | 93.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.87% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.05% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.34% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.83% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.52% | 85.30% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.47% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.26% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.32% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.10% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.58% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.39% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.79% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.89% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.16% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.82% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.72% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.34% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.78% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.40% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.09% | 93.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.85% | 97.21% |
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 | 139585782 |
| LOTUS | LTS0000729 |
| wikiData | Q77491550 |