6-(5-Bromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
| Internal ID | 12166ce1-d181-400f-9dad-65336fca94a1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 6-(5-bromo-1-methoxyindol-3-yl)-1,4,5,6-tetrahydropyrimidin-2-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H15BrN4O/c1-19-18-7-10(11-4-5-16-13(15)17-11)9-6-8(14)2-3-12(9)18/h2-3,6-7,11H,4-5H2,1H3,(H3,15,16,17) |
| InChI Key | DPNGINHDMGCQAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H15BrN4O |
| Molecular Weight | 323.19 g/mol |
| Exact Mass | 322.04292 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.8386 | 83.86% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4500 | 45.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7223 | 72.23% |
| P-glycoprotein inhibitior | - | 0.9274 | 92.74% |
| P-glycoprotein substrate | + | 0.5743 | 57.43% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.8233 | 82.33% |
| CYP2D6 substrate | - | 0.6681 | 66.81% |
| CYP3A4 inhibition | + | 0.7698 | 76.98% |
| CYP2C9 inhibition | - | 0.6461 | 64.61% |
| CYP2C19 inhibition | - | 0.5366 | 53.66% |
| CYP2D6 inhibition | - | 0.7416 | 74.16% |
| CYP1A2 inhibition | + | 0.6470 | 64.70% |
| CYP2C8 inhibition | + | 0.5208 | 52.08% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5127 | 51.27% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9978 | 99.78% |
| Skin irritation | - | 0.7549 | 75.49% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7997 | 79.97% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5836 | 58.36% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6911 | 69.11% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | + | 0.6459 | 64.59% |
| Androgen receptor binding | + | 0.5783 | 57.83% |
| Thyroid receptor binding | + | 0.8503 | 85.03% |
| Glucocorticoid receptor binding | + | 0.6704 | 67.04% |
| Aromatase binding | + | 0.6468 | 64.68% |
| PPAR gamma | + | 0.6259 | 62.59% |
| Honey bee toxicity | - | 0.8803 | 88.03% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.7033 | 70.33% |
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 | 99.16% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 98.25% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.85% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.39% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.24% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.25% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.18% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 87.91% | 96.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.07% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.58% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.34% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.12% | 85.49% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.84% | 80.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.98% | 93.99% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.27% | 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 | 16718385 |
| LOTUS | LTS0067134 |
| wikiData | Q104986598 |