5-(1H-indol-3-ylmethylidene)-1,3-dimethyl-2-methyliminoimidazolidin-4-one
| Internal ID | be20aa48-265d-4652-aa6a-b8acc298d22b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 5-(1H-indol-3-ylmethylidene)-1,3-dimethyl-2-methyliminoimidazolidin-4-one |
| SMILES (Canonical) | CN=C1N(C(=CC2=CNC3=CC=CC=C32)C(=O)N1C)C |
| SMILES (Isomeric) | CN=C1N(C(=CC2=CNC3=CC=CC=C32)C(=O)N1C)C |
| InChI | InChI=1S/C15H16N4O/c1-16-15-18(2)13(14(20)19(15)3)8-10-9-17-12-7-5-4-6-11(10)12/h4-9,17H,1-3H3 |
| InChI Key | GXBMTEAMDOVNLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16N4O |
| Molecular Weight | 268.31 g/mol |
| Exact Mass | 268.13241115 g/mol |
| Topological Polar Surface Area (TPSA) | 51.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.8944 | 89.44% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 0.8454 | 84.54% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8098 | 80.98% |
| BSEP inhibitior | + | 0.7031 | 70.31% |
| P-glycoprotein inhibitior | - | 0.7088 | 70.88% |
| P-glycoprotein substrate | - | 0.8182 | 81.82% |
| CYP3A4 substrate | + | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8016 | 80.16% |
| CYP3A4 inhibition | - | 0.5701 | 57.01% |
| CYP2C9 inhibition | - | 0.7473 | 74.73% |
| CYP2C19 inhibition | - | 0.7255 | 72.55% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | + | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.7489 | 74.89% |
| CYP inhibitory promiscuity | - | 0.7354 | 73.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5511 | 55.11% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.9533 | 95.33% |
| Skin irritation | - | 0.7559 | 75.59% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6738 | 67.38% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7930 | 79.30% |
| Nephrotoxicity | - | 0.5736 | 57.36% |
| Acute Oral Toxicity (c) | III | 0.4997 | 49.97% |
| Estrogen receptor binding | + | 0.9170 | 91.70% |
| Androgen receptor binding | + | 0.5598 | 55.98% |
| Thyroid receptor binding | + | 0.7732 | 77.32% |
| Glucocorticoid receptor binding | + | 0.8029 | 80.29% |
| Aromatase binding | + | 0.9400 | 94.00% |
| PPAR gamma | + | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.8660 | 86.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6474 | 64.74% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A |
98 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.06% | 92.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.40% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.34% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.34% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.93% | 90.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.21% | 85.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.94% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.04% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5490368 |
| LOTUS | LTS0137866 |
| wikiData | Q105022978 |