4-Imidazolidinone, 5-((6-bromo-1H-indol-3-yl)methylene)-2-imino-1,3-dimethyl-
| Internal ID | 4b7fba43-67f7-412a-b7f6-2930fd8cddf6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 5-[(Z)-(6-bromoindol-3-ylidene)methyl]-2-imino-1,3-dimethylimidazol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H13BrN4O/c1-18-12(13(20)19(2)14(18)16)5-8-7-17-11-6-9(15)3-4-10(8)11/h3-7,16,20H,1-2H3/b8-5+,16-14? |
| InChI Key | RZEXTWCYINCKES-JENRKBSESA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C14H13BrN4O |
| Molecular Weight | 333.18 g/mol |
| Exact Mass | 332.02727 g/mol |
| Topological Polar Surface Area (TPSA) | 62.90 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 6-bromoaplysinopsin |
| 4-Imidazolidinone, 5-((6-bromo-1H-indol-3-yl)methylene)-2-imino-1,3-dimethyl- |
| BDBM50250840 |
| 85079-45-4 |
| PD182863 |
| 5-(6-Bromo-1H-indol-3-ylmethylene)-2-imino-1,3-dimethyl-imidazolidin-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | + | 0.7269 | 72.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4109 | 41.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7264 | 72.64% |
| P-glycoprotein inhibitior | - | 0.8950 | 89.50% |
| P-glycoprotein substrate | - | 0.7304 | 73.04% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.7779 | 77.79% |
| CYP2D6 substrate | - | 0.8439 | 84.39% |
| CYP3A4 inhibition | + | 0.6765 | 67.65% |
| CYP2C9 inhibition | - | 0.6236 | 62.36% |
| CYP2C19 inhibition | - | 0.6902 | 69.02% |
| CYP2D6 inhibition | - | 0.8429 | 84.29% |
| CYP1A2 inhibition | + | 0.7913 | 79.13% |
| CYP2C8 inhibition | - | 0.6333 | 63.33% |
| CYP inhibitory promiscuity | - | 0.5774 | 57.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7880 | 78.80% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | - | 0.7791 | 77.91% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4350 | 43.50% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8458 | 84.58% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7180 | 71.80% |
| Nephrotoxicity | - | 0.7749 | 77.49% |
| Acute Oral Toxicity (c) | III | 0.5394 | 53.94% |
| Estrogen receptor binding | + | 0.7892 | 78.92% |
| Androgen receptor binding | + | 0.6313 | 63.13% |
| Thyroid receptor binding | + | 0.8128 | 81.28% |
| Glucocorticoid receptor binding | + | 0.8569 | 85.69% |
| Aromatase binding | + | 0.8145 | 81.45% |
| PPAR gamma | + | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.9173 | 91.73% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9274 | 92.74% |
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 | 96.66% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.34% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.93% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.84% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.01% | 90.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.89% | 93.24% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.00% | 90.24% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.82% | 95.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.76% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.76% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.53% | 85.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.52% | 95.93% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 82.36% | 97.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.45% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.45% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.70% | 94.73% |
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 | 135433933 |
| LOTUS | LTS0241914 |
| wikiData | Q104401301 |