Aplicyanin B
| Internal ID | e982f8d1-978f-4e2e-a53f-10f024e8e9b6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[6-(5-bromo-1H-indol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15BrN4O/c1-8(20)18-14-16-5-4-13(19-14)11-7-17-12-3-2-9(15)6-10(11)12/h2-3,6-7,13,17H,4-5H2,1H3,(H2,16,18,19,20) |
| InChI Key | BXUVFNWDBMCEKT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H15BrN4O |
| Molecular Weight | 335.20 g/mol |
| Exact Mass | 334.04292 g/mol |
| Topological Polar Surface Area (TPSA) | 69.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL570357 |
| SCHEMBL13504744 |
| N-[6-(5-bromo-1H-indol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | + | 0.5059 | 50.59% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5864 | 58.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5398 | 53.98% |
| P-glycoprotein inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein substrate | - | 0.5712 | 57.12% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.7651 | 76.51% |
| CYP3A4 inhibition | + | 0.9120 | 91.20% |
| CYP2C9 inhibition | - | 0.6659 | 66.59% |
| CYP2C19 inhibition | - | 0.5447 | 54.47% |
| CYP2D6 inhibition | - | 0.8042 | 80.42% |
| CYP1A2 inhibition | + | 0.7101 | 71.01% |
| CYP2C8 inhibition | - | 0.7352 | 73.52% |
| CYP inhibitory promiscuity | - | 0.5314 | 53.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6098 | 60.98% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9978 | 99.78% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7973 | 79.73% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4601 | 46.01% |
| Acute Oral Toxicity (c) | III | 0.5831 | 58.31% |
| Estrogen receptor binding | - | 0.5106 | 51.06% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.6206 | 62.06% |
| Glucocorticoid receptor binding | + | 0.6322 | 63.22% |
| Aromatase binding | + | 0.5491 | 54.91% |
| PPAR gamma | + | 0.5694 | 56.94% |
| Honey bee toxicity | - | 0.9379 | 93.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5147 | 51.47% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 96.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.61% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 86.45% | 96.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.84% | 94.73% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.55% | 97.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.87% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.60% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.57% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.47% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.66% | 98.75% |
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 | 16718384 |
| LOTUS | LTS0143746 |
| wikiData | Q104948417 |