(5Z)-2-(5-bromo-1H-indole-3-carbonyl)-5-(1H-indol-3-ylmethylidene)-1H-imidazol-4-one
| Internal ID | 925e49d6-4a47-4bf4-82b8-243f52bdc4f4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5Z)-2-(5-bromo-1H-indole-3-carbonyl)-5-(1H-indol-3-ylmethylidene)-1H-imidazol-4-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)C=C3C(=O)N=C(N3)C(=O)C4=CNC5=C4C=C(C=C5)Br |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)/C=C\3/C(=O)N=C(N3)C(=O)C4=CNC5=C4C=C(C=C5)Br |
| InChI | InChI=1S/C21H13BrN4O2/c22-12-5-6-17-14(8-12)15(10-24-17)19(27)20-25-18(21(28)26-20)7-11-9-23-16-4-2-1-3-13(11)16/h1-10,23-24H,(H,25,26,28)/b18-7- |
| InChI Key | SNEYVMRBISXTQK-WSVATBPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H13BrN4O2 |
| Molecular Weight | 433.30 g/mol |
| Exact Mass | 432.02219 g/mol |
| Topological Polar Surface Area (TPSA) | 90.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7074 | 70.74% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4279 | 42.79% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8822 | 88.22% |
| P-glycoprotein inhibitior | - | 0.5197 | 51.97% |
| P-glycoprotein substrate | - | 0.8345 | 83.45% |
| CYP3A4 substrate | + | 0.6059 | 60.59% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.7725 | 77.25% |
| CYP2C9 inhibition | - | 0.6466 | 64.66% |
| CYP2C19 inhibition | + | 0.7192 | 71.92% |
| CYP2D6 inhibition | - | 0.8550 | 85.50% |
| CYP1A2 inhibition | + | 0.8773 | 87.73% |
| CYP2C8 inhibition | + | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | + | 0.8246 | 82.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7111 | 71.11% |
| Carcinogenicity (trinary) | Non-required | 0.5325 | 53.25% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9538 | 95.38% |
| Skin irritation | - | 0.8101 | 81.01% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6452 | 64.52% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8904 | 89.04% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8139 | 81.39% |
| Acute Oral Toxicity (c) | III | 0.5087 | 50.87% |
| Estrogen receptor binding | + | 0.8191 | 81.91% |
| Androgen receptor binding | + | 0.8304 | 83.04% |
| Thyroid receptor binding | - | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.7095 | 70.95% |
| Aromatase binding | + | 0.6105 | 61.05% |
| PPAR gamma | + | 0.8750 | 87.50% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8172 | 81.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 96.52% | 96.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.50% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.02% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.83% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.06% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.73% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 89.91% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 88.38% | 89.76% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.37% | 85.30% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.52% | 88.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.24% | 92.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.82% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.56% | 91.71% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.47% | 89.44% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.65% | 81.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.26% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.17% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.72% | 95.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.67% | 83.10% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.36% | 96.39% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.15% | 80.96% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.43% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.33% | 90.00% |
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 | 10002961 |
| LOTUS | LTS0262061 |
| wikiData | Q105256379 |