6-[2-(1H-imidazol-5-yl)ethyl-methylamino]-1H-pteridine-2,4-dione
| Internal ID | 0fa4019c-b43d-4278-a620-5c5e2b63a81c |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 6-[2-(1H-imidazol-5-yl)ethyl-methylamino]-1H-pteridine-2,4-dione |
| SMILES (Canonical) | CN(CCC1=CN=CN1)C2=CN=C3C(=N2)C(=O)NC(=O)N3 |
| SMILES (Isomeric) | CN(CCC1=CN=CN1)C2=CN=C3C(=N2)C(=O)NC(=O)N3 |
| InChI | InChI=1S/C12H13N7O2/c1-19(3-2-7-4-13-6-15-7)8-5-14-10-9(16-8)11(20)18-12(21)17-10/h4-6H,2-3H2,1H3,(H,13,15)(H2,14,17,18,20,21) |
| InChI Key | ZDGVKNGFBAQOOA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H13N7O2 |
| Molecular Weight | 287.28 g/mol |
| Exact Mass | 287.11307268 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| BDBM50519517 |
![2D Structure of 6-[2-(1H-imidazol-5-yl)ethyl-methylamino]-1H-pteridine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-1h-imidazol-5-ylethyl-methylamino-1h-pteridine-24-dione.jpg "2D Structure of 6-[2-(1H-imidazol-5-yl)ethyl-methylamino]-1H-pteridine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.8002 | 80.02% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.6062 | 60.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6899 | 68.99% |
| BSEP inhibitior | - | 0.5691 | 56.91% |
| P-glycoprotein inhibitior | - | 0.9569 | 95.69% |
| P-glycoprotein substrate | - | 0.5838 | 58.38% |
| CYP3A4 substrate | + | 0.5655 | 56.55% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.6297 | 62.97% |
| CYP2C9 inhibition | - | 0.7562 | 75.62% |
| CYP2C19 inhibition | - | 0.7593 | 75.93% |
| CYP2D6 inhibition | - | 0.8407 | 84.07% |
| CYP1A2 inhibition | - | 0.7757 | 77.57% |
| CYP2C8 inhibition | - | 0.7316 | 73.16% |
| CYP inhibitory promiscuity | - | 0.7099 | 70.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9952 | 99.52% |
| Skin irritation | - | 0.7941 | 79.41% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3918 | 39.18% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8882 | 88.82% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5443 | 54.43% |
| Acute Oral Toxicity (c) | III | 0.6120 | 61.20% |
| Estrogen receptor binding | - | 0.5258 | 52.58% |
| Androgen receptor binding | - | 0.5460 | 54.60% |
| Thyroid receptor binding | - | 0.5134 | 51.34% |
| Glucocorticoid receptor binding | + | 0.5569 | 55.69% |
| Aromatase binding | + | 0.7332 | 73.32% |
| PPAR gamma | - | 0.5366 | 53.66% |
| Honey bee toxicity | - | 0.8201 | 82.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6552 | 65.52% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.87% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.30% | 89.63% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.18% | 98.59% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.76% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.40% | 90.17% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 90.38% | 95.72% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.36% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.05% | 85.14% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.58% | 88.84% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.45% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.53% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.51% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.06% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.79% | 88.56% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.47% | 85.49% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.40% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.50% | 93.03% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.59% | 93.10% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.46% | 95.92% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 80.96% | 93.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.88% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.88% | 96.90% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.08% | 95.00% |
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 | 24939081 |
| LOTUS | LTS0237504 |
| wikiData | Q105372186 |