3,4-Dihydro-4-hydroxy-5-(3-hydroxy-2-pyridinyl)-4-methyl-2h-pyrrole-2-carboxamide
| Internal ID | 5914cd9e-0184-4b41-bbec-83825e804293 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydroxypyridines |
| IUPAC Name | 4-hydroxy-5-(3-hydroxypyridin-2-yl)-4-methyl-2,3-dihydropyrrole-2-carboxamide |
| SMILES (Canonical) | CC1(CC(N=C1C2=C(C=CC=N2)O)C(=O)N)O |
| SMILES (Isomeric) | CC1(CC(N=C1C2=C(C=CC=N2)O)C(=O)N)O |
| InChI | InChI=1S/C11H13N3O3/c1-11(17)5-6(10(12)16)14-9(11)8-7(15)3-2-4-13-8/h2-4,6,15,17H,5H2,1H3,(H2,12,16) |
| InChI Key | LKXKFHREZIJJTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13N3O3 |
| Molecular Weight | 235.24 g/mol |
| Exact Mass | 235.09569129 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 3,4-dihydro-4-hydroxy-5-(3-hydroxy-2-pyridinyl)-4-methyl-2h-pyrrole-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.8662 | 86.62% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8325 | 83.25% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9676 | 96.76% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5499 | 54.99% |
| P-glycoprotein inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein substrate | - | 0.7012 | 70.12% |
| CYP3A4 substrate | + | 0.5650 | 56.50% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.9565 | 95.65% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.7453 | 74.53% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.7378 | 73.78% |
| CYP2C8 inhibition | - | 0.6837 | 68.37% |
| CYP inhibitory promiscuity | - | 0.8767 | 87.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6265 | 62.65% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.7621 | 76.21% |
| Skin irritation | - | 0.8126 | 81.26% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7303 | 73.03% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5795 | 57.95% |
| skin sensitisation | - | 0.7927 | 79.27% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7236 | 72.36% |
| Acute Oral Toxicity (c) | III | 0.6243 | 62.43% |
| Estrogen receptor binding | - | 0.5855 | 58.55% |
| Androgen receptor binding | - | 0.6436 | 64.36% |
| Thyroid receptor binding | - | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | - | 0.5248 | 52.48% |
| Aromatase binding | - | 0.6893 | 68.93% |
| PPAR gamma | + | 0.5962 | 59.62% |
| Honey bee toxicity | - | 0.9228 | 92.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9083 | 90.83% |
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 | 97.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.60% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.59% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.94% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.17% | 93.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.12% | 92.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.72% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.53% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.52% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.02% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135591791 |
| LOTUS | LTS0030823 |
| wikiData | Q104171048 |