3-(2-aminopyrimidin-4-yl)-6-bromo-1H-indol-4-ol
| Internal ID | 08c9047d-2ee8-47cf-ba33-3b50a5e43999 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | 3-(2-aminopyrimidin-4-yl)-6-bromo-1H-indol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H9BrN4O/c13-6-3-9-11(10(18)4-6)7(5-16-9)8-1-2-15-12(14)17-8/h1-5,16,18H,(H2,14,15,17) |
| InChI Key | PYQFQGXOARMGAQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H9BrN4O |
| Molecular Weight | 305.13 g/mol |
| Exact Mass | 303.99597 g/mol |
| Topological Polar Surface Area (TPSA) | 87.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 3-(2-aminopyrimidin-4-yl)-6-bromo-1H-indol-4-ol |
| CHEMBL44545 |
| BDBM10839 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.6207 | 62.07% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3951 | 39.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9475 | 94.75% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5762 | 57.62% |
| P-glycoprotein inhibitior | - | 0.9168 | 91.68% |
| P-glycoprotein substrate | - | 0.6674 | 66.74% |
| CYP3A4 substrate | - | 0.5600 | 56.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | + | 0.7106 | 71.06% |
| CYP2C9 inhibition | + | 0.5391 | 53.91% |
| CYP2C19 inhibition | + | 0.6685 | 66.85% |
| CYP2D6 inhibition | - | 0.6481 | 64.81% |
| CYP1A2 inhibition | + | 0.9294 | 92.94% |
| CYP2C8 inhibition | + | 0.6510 | 65.10% |
| CYP inhibitory promiscuity | + | 0.6643 | 66.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7981 | 79.81% |
| Carcinogenicity (trinary) | Non-required | 0.4002 | 40.02% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.5875 | 58.75% |
| Skin irritation | - | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7153 | 71.53% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8948 | 89.48% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8290 | 82.90% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | + | 0.9479 | 94.79% |
| Androgen receptor binding | + | 0.6471 | 64.71% |
| Thyroid receptor binding | + | 0.8334 | 83.34% |
| Glucocorticoid receptor binding | + | 0.8808 | 88.08% |
| Aromatase binding | + | 0.9231 | 92.31% |
| PPAR gamma | + | 0.8738 | 87.38% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4516 | 45.16% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.81% | 91.49% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 97.92% | 91.38% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 97.47% | 96.11% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 97.24% | 91.73% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 96.28% | 93.24% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 94.56% | 94.70% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.21% | 94.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 93.13% | 82.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.40% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.69% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.06% | 85.30% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 88.91% | 89.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.42% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.22% | 89.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.00% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.75% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.43% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.74% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.15% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.12% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.69% | 93.10% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.30% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.02% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.44% | 93.40% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.41% | 97.23% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.27% | 81.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10380356 |
| LOTUS | LTS0263925 |
| wikiData | Q105216717 |