5-[(6-bromo-1H-indol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one
| Internal ID | ef72cb7f-5967-414d-bb08-5750c7d50895 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 5-[(6-bromo-1H-indol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one |
| 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/h3-7,16-17H,1-2H3 |
| InChI Key | OVVZEMAUZWSOHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H13BrN4O |
| Molecular Weight | 333.18 g/mol |
| Exact Mass | 332.02727 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-[(6-bromo-1H-indol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-6-bromo-1h-indol-3-ylmethylidene-2-imino-13-dimethylimidazolidin-4-one.jpg "2D Structure of 5-[(6-bromo-1H-indol-3-yl)methylidene]-2-imino-1,3-dimethylimidazolidin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.8268 | 82.68% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4788 | 47.88% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5706 | 57.06% |
| P-glycoprotein inhibitior | - | 0.8305 | 83.05% |
| P-glycoprotein substrate | - | 0.7784 | 77.84% |
| CYP3A4 substrate | + | 0.5224 | 52.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8067 | 80.67% |
| CYP3A4 inhibition | + | 0.6992 | 69.92% |
| CYP2C9 inhibition | - | 0.6654 | 66.54% |
| CYP2C19 inhibition | - | 0.6112 | 61.12% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | + | 0.7641 | 76.41% |
| CYP2C8 inhibition | - | 0.7736 | 77.36% |
| CYP inhibitory promiscuity | - | 0.5712 | 57.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8080 | 80.80% |
| Carcinogenicity (trinary) | Non-required | 0.5538 | 55.38% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6978 | 69.78% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7555 | 75.55% |
| Nephrotoxicity | - | 0.7487 | 74.87% |
| Acute Oral Toxicity (c) | III | 0.5075 | 50.75% |
| Estrogen receptor binding | + | 0.8265 | 82.65% |
| Androgen receptor binding | - | 0.5508 | 55.08% |
| Thyroid receptor binding | + | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | + | 0.7573 | 75.73% |
| Aromatase binding | + | 0.8274 | 82.74% |
| PPAR gamma | + | 0.5321 | 53.21% |
| Honey bee toxicity | - | 0.8650 | 86.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8617 | 86.17% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A |
5.6 nM |
IC50 |
via Super-PRED
|
| CHEMBL2039 | P27338 | Monoamine oxidase B |
447 nM |
IC50 |
via Super-PRED
|
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor |
330 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.90% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 90.58% | 96.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.77% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.20% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.13% | 90.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.75% | 89.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.22% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.78% | 94.75% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.98% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.94% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.42% | 97.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.28% | 81.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.18% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.10% | 98.75% |
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 | 5488756 |
| LOTUS | LTS0202239 |
| wikiData | Q105201446 |