Aplicyanin E
| Internal ID | a94777fa-aae4-44c9-8896-bca0382f43c6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 6-(5,6-dibromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-amine |
| SMILES (Canonical) | CON1C=C(C2=CC(=C(C=C21)Br)Br)C3CCN=C(N3)N |
| SMILES (Isomeric) | CON1C=C(C2=CC(=C(C=C21)Br)Br)C3CCN=C(N3)N |
| InChI | InChI=1S/C13H14Br2N4O/c1-20-19-6-8(11-2-3-17-13(16)18-11)7-4-9(14)10(15)5-12(7)19/h4-6,11H,2-3H2,1H3,(H3,16,17,18) |
| InChI Key | TVCJVNOONREIKD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14Br2N4O |
| Molecular Weight | 402.08 g/mol |
| Exact Mass | 401.95139 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL568953 |
| SCHEMBL13504819 |
| 6-(5,6-dibromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-amine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.7205 | 72.05% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4677 | 46.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5984 | 59.84% |
| P-glycoprotein inhibitior | - | 0.8998 | 89.98% |
| P-glycoprotein substrate | + | 0.6159 | 61.59% |
| CYP3A4 substrate | + | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.8233 | 82.33% |
| CYP2D6 substrate | - | 0.6681 | 66.81% |
| CYP3A4 inhibition | + | 0.7382 | 73.82% |
| CYP2C9 inhibition | - | 0.6456 | 64.56% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7381 | 73.81% |
| CYP1A2 inhibition | + | 0.6287 | 62.87% |
| CYP2C8 inhibition | - | 0.6774 | 67.74% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5220 | 52.20% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9976 | 99.76% |
| Skin irritation | - | 0.7531 | 75.31% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7684 | 76.84% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6376 | 63.76% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7112 | 71.12% |
| Acute Oral Toxicity (c) | III | 0.5834 | 58.34% |
| Estrogen receptor binding | + | 0.8029 | 80.29% |
| Androgen receptor binding | - | 0.5254 | 52.54% |
| Thyroid receptor binding | + | 0.8451 | 84.51% |
| Glucocorticoid receptor binding | + | 0.8122 | 81.22% |
| Aromatase binding | + | 0.7438 | 74.38% |
| PPAR gamma | + | 0.6525 | 65.25% |
| Honey bee toxicity | - | 0.8935 | 89.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.8186 | 81.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.71% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.30% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.86% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.04% | 91.11% |
| CHEMBL228 | P31645 | Serotonin transporter | 88.36% | 95.51% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.51% | 80.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.47% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.07% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.75% | 92.68% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.17% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.80% | 96.43% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.16% | 90.71% |
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 | 16718386 |
| LOTUS | LTS0269278 |
| wikiData | Q105265183 |