3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol
| Internal ID | c8f057b2-b959-4d5e-bca9-fe3aeaa56e3f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | 3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)C(=CN2)C3=NC(=NC=C3)N |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)C(=CN2)C3=NC(=NC=C3)N |
| InChI | InChI=1S/C12H10N4O/c13-12-14-5-4-8(16-12)7-6-15-9-2-1-3-10(17)11(7)9/h1-6,15,17H,(H2,13,14,16) |
| InChI Key | SZOKTSDFOPVLFD-UHFFFAOYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C12H10N4O |
| Molecular Weight | 226.23 g/mol |
| Exact Mass | 226.08546096 g/mol |
| Topological Polar Surface Area (TPSA) | 87.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 3-(2-aminopyrimidin-4-yl)-1H-indol-4-ol |
| CHEMBL50498 |
| BDBM10838 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6623 | 66.23% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5071 | 50.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9627 | 96.27% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7326 | 73.26% |
| P-glycoprotein inhibitior | - | 0.9310 | 93.10% |
| P-glycoprotein substrate | - | 0.6951 | 69.51% |
| CYP3A4 substrate | - | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8381 | 83.81% |
| CYP3A4 inhibition | + | 0.5792 | 57.92% |
| CYP2C9 inhibition | + | 0.6771 | 67.71% |
| CYP2C19 inhibition | + | 0.8195 | 81.95% |
| CYP2D6 inhibition | - | 0.5477 | 54.77% |
| CYP1A2 inhibition | + | 0.9003 | 90.03% |
| CYP2C8 inhibition | + | 0.6746 | 67.46% |
| CYP inhibitory promiscuity | + | 0.5695 | 56.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9223 | 92.23% |
| Carcinogenicity (trinary) | Non-required | 0.3941 | 39.41% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | + | 0.7269 | 72.69% |
| Skin irritation | - | 0.7973 | 79.73% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7828 | 78.28% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9216 | 92.16% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5975 | 59.75% |
| Acute Oral Toxicity (c) | III | 0.7085 | 70.85% |
| Estrogen receptor binding | + | 0.9717 | 97.17% |
| Androgen receptor binding | + | 0.6198 | 61.98% |
| Thyroid receptor binding | + | 0.8746 | 87.46% |
| Glucocorticoid receptor binding | + | 0.8771 | 87.71% |
| Aromatase binding | + | 0.9383 | 93.83% |
| PPAR gamma | + | 0.8927 | 89.27% |
| Honey bee toxicity | - | 0.9418 | 94.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.7593 | 75.93% |
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 | 98.92% | 91.49% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 97.85% | 91.38% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 95.36% | 91.73% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 95.10% | 82.86% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 93.42% | 96.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.07% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.50% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.37% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.14% | 85.30% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.08% | 99.15% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 88.11% | 94.70% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.30% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.18% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.35% | 90.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.34% | 93.10% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.46% | 96.39% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.15% | 89.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.43% | 96.67% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.13% | 93.24% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.06% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.88% | 83.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.42% | 94.62% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.26% | 95.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.15% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.71% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.62% | 92.94% |
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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| PubChem | 10421236 |
| LOTUS | LTS0003655 |
| wikiData | Q105264296 |