4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid amide
| Internal ID | dd1c0b74-e37d-437a-b2e1-d52769a8f1fb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 4-bromo-1-methylpyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H7BrN2O/c1-9-3-4(7)2-5(9)6(8)10/h2-3H,1H3,(H2,8,10) |
| InChI Key | VRSVVBLXMYZMRD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H7BrN2O |
| Molecular Weight | 203.04 g/mol |
| Exact Mass | 201.97418 g/mol |
| Topological Polar Surface Area (TPSA) | 48.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid amide |
| 1155128-15-6 |
| SCHEMBL13835030 |
| VRSVVBLXMYZMRD-UHFFFAOYSA-N |
| AKOS009087024 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.9198 | 91.98% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.4668 | 46.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9636 | 96.36% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9175 | 91.75% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9335 | 93.35% |
| CYP3A4 substrate | - | 0.7399 | 73.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.7303 | 73.03% |
| CYP2C9 inhibition | - | 0.7625 | 76.25% |
| CYP2C19 inhibition | - | 0.7336 | 73.36% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | + | 0.7605 | 76.05% |
| CYP2C8 inhibition | - | 0.9924 | 99.24% |
| CYP inhibitory promiscuity | + | 0.5416 | 54.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8442 | 84.42% |
| Carcinogenicity (trinary) | Non-required | 0.4925 | 49.25% |
| Eye corrosion | - | 0.8858 | 88.58% |
| Eye irritation | + | 0.9465 | 94.65% |
| Skin irritation | - | 0.6899 | 68.99% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7906 | 79.06% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8108 | 81.08% |
| Acute Oral Toxicity (c) | III | 0.5038 | 50.38% |
| Estrogen receptor binding | - | 0.9522 | 95.22% |
| Androgen receptor binding | - | 0.5691 | 56.91% |
| Thyroid receptor binding | - | 0.8024 | 80.24% |
| Glucocorticoid receptor binding | - | 0.8609 | 86.09% |
| Aromatase binding | - | 0.8255 | 82.55% |
| PPAR gamma | - | 0.8305 | 83.05% |
| Honey bee toxicity | - | 0.9740 | 97.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7731 | 77.31% |
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 | 97.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.73% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.86% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.21% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 43411153 |
| LOTUS | LTS0099605 |
| wikiData | Q105291940 |