Cmnpd4672
| Internal ID | 83c917a3-f1fd-44e0-96e9-a549ec13e9ef |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 13-methoxycarbonyl-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H16N2O4/c1-29-23(28)17-11-15-13-7-3-4-8-18(13)24-20(15)16(22(26)27)10-14-12-6-2-5-9-19(12)25-21(14)17/h2-11,24-25H,1H3,(H,26,27) |
| InChI Key | HRCWZKWCFDIXMA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H16N2O4 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6470 | 64.70% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7601 | 76.01% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8224 | 82.24% |
| P-glycoprotein inhibitior | - | 0.4338 | 43.38% |
| P-glycoprotein substrate | - | 0.8537 | 85.37% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5761 | 57.61% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.6526 | 65.26% |
| CYP2C9 inhibition | - | 0.7293 | 72.93% |
| CYP2C19 inhibition | - | 0.7036 | 70.36% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | + | 0.6759 | 67.59% |
| CYP2C8 inhibition | - | 0.5975 | 59.75% |
| CYP inhibitory promiscuity | - | 0.7345 | 73.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.6081 | 60.81% |
| Skin irritation | - | 0.8281 | 82.81% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6780 | 67.80% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5987 | 59.87% |
| skin sensitisation | - | 0.8899 | 88.99% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6396 | 63.96% |
| Acute Oral Toxicity (c) | III | 0.5535 | 55.35% |
| Estrogen receptor binding | + | 0.8489 | 84.89% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | + | 0.8639 | 86.39% |
| Aromatase binding | + | 0.5703 | 57.03% |
| PPAR gamma | + | 0.8351 | 83.51% |
| Honey bee toxicity | - | 0.9621 | 96.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9430 | 94.30% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.50% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.04% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.44% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.98% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.71% | 94.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.79% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 82.70% | 97.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.69% | 92.67% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.23% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052599 |
| LOTUS | LTS0019035 |
| wikiData | Q105032581 |