3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
| Internal ID | 3b9acc19-d662-4fc9-a505-f8b1d576ae0d |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | 3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22) |
| InChI Key | AQDZAHJUWYRHGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H15N3O2 |
| Molecular Weight | 305.30 g/mol |
| Exact Mass | 305.116426730 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | + | 0.5647 | 56.47% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5186 | 51.86% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7649 | 76.49% |
| BSEP inhibitior | + | 0.7173 | 71.73% |
| P-glycoprotein inhibitior | - | 0.9061 | 90.61% |
| P-glycoprotein substrate | - | 0.6259 | 62.59% |
| CYP3A4 substrate | + | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 0.5617 | 56.17% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | + | 0.7557 | 75.57% |
| CYP2C9 inhibition | - | 0.5326 | 53.26% |
| CYP2C19 inhibition | - | 0.5217 | 52.17% |
| CYP2D6 inhibition | - | 0.6708 | 67.08% |
| CYP1A2 inhibition | + | 0.7774 | 77.74% |
| CYP2C8 inhibition | - | 0.7720 | 77.20% |
| CYP inhibitory promiscuity | + | 0.8728 | 87.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9719 | 97.19% |
| Skin irritation | - | 0.8217 | 82.17% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7186 | 71.86% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.9079 | 90.79% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6951 | 69.51% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | + | 0.8521 | 85.21% |
| Androgen receptor binding | + | 0.5730 | 57.30% |
| Thyroid receptor binding | - | 0.6906 | 69.06% |
| Glucocorticoid receptor binding | + | 0.6412 | 64.12% |
| Aromatase binding | + | 0.7574 | 75.74% |
| PPAR gamma | + | 0.6449 | 64.49% |
| Honey bee toxicity | - | 0.7937 | 79.37% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3911 | 39.11% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.19% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.08% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.16% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.97% | 94.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.46% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.15% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.58% | 92.62% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.89% | 83.10% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 89.47% | 91.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.65% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.79% | 97.64% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 87.76% | 81.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.93% | 96.39% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.31% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.30% | 82.69% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.18% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.18% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.99% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.87% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.49% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.24% | 98.03% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.18% | 92.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.09% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.78% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.34% | 94.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.24% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13506588 |
| LOTUS | LTS0266188 |
| wikiData | Q104085620 |