12-N-methyl-k252c
| Internal ID | fb9f0b90-64eb-4a1e-8ffd-45c9f01fe8c2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 23-(methylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one |
| SMILES (Canonical) | CNN1C2=CC=CC=C2C3=C4CNC(=O)C4=C5C6=CC=CC=C6NC5=C31 |
| SMILES (Isomeric) | CNN1C2=CC=CC=C2C3=C4CNC(=O)C4=C5C6=CC=CC=C6NC5=C31 |
| InChI | InChI=1S/C21H16N4O/c1-22-25-15-9-5-3-7-12(15)16-13-10-23-21(26)18(13)17-11-6-2-4-8-14(11)24-19(17)20(16)25/h2-9,22,24H,10H2,1H3,(H,23,26) |
| InChI Key | XAMQWADPKWJWBZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H16N4O |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13241115 g/mol |
| Topological Polar Surface Area (TPSA) | 61.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 23-(methylamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one |
| 23-(methylamino)-3,13,23-triazahexacyclo(14.7.0.02,10.04,9.011,15.017,22)tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one |
| RefChem:78258 |
| CHEMBL4750632 |
| CHEBI:208817 |
| BDBM50547702 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9424 | 94.24% |
| Caco-2 | + | 0.7631 | 76.31% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6245 | 62.45% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7359 | 73.59% |
| BSEP inhibitior | + | 0.9409 | 94.09% |
| P-glycoprotein inhibitior | - | 0.7028 | 70.28% |
| P-glycoprotein substrate | + | 0.5463 | 54.63% |
| CYP3A4 substrate | + | 0.6096 | 60.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.6455 | 64.55% |
| CYP2C9 inhibition | - | 0.6443 | 64.43% |
| CYP2C19 inhibition | + | 0.5803 | 58.03% |
| CYP2D6 inhibition | - | 0.7685 | 76.85% |
| CYP1A2 inhibition | + | 0.8324 | 83.24% |
| CYP2C8 inhibition | + | 0.5188 | 51.88% |
| CYP inhibitory promiscuity | + | 0.9123 | 91.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4601 | 46.01% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | + | 0.7436 | 74.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3989 | 39.89% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.8796 | 87.96% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6611 | 66.11% |
| Acute Oral Toxicity (c) | III | 0.7171 | 71.71% |
| Estrogen receptor binding | + | 0.8529 | 85.29% |
| Androgen receptor binding | + | 0.5624 | 56.24% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.9294 | 92.94% |
| Aromatase binding | + | 0.7987 | 79.87% |
| PPAR gamma | + | 0.7077 | 70.77% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4486 | 44.86% |
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 |
|---|---|---|---|---|
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 99.21% | 81.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.62% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.19% | 98.59% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 97.02% | 87.16% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.36% | 85.30% |
| CHEMBL240 | Q12809 | HERG | 94.72% | 89.76% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 94.64% | 92.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.39% | 91.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.82% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.43% | 97.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.09% | 93.03% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 89.23% | 81.58% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 88.58% | 97.09% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 88.37% | 96.47% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 88.24% | 80.96% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.42% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.37% | 90.08% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.52% | 92.98% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 86.25% | 84.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.94% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.91% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.44% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.89% | 83.10% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.34% | 96.67% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.04% | 80.71% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.81% | 93.24% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.81% | 95.51% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 82.66% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.58% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.57% | 90.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.59% | 96.39% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.36% | 98.03% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.68% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.39% | 94.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.16% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 156581754 |
| LOTUS | LTS0094869 |
| wikiData | Q105323999 |