CID 78201005
| Internal ID | ad2a8d18-6a53-4545-acf0-d2483f183af9 |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins |
| IUPAC Name | 4,5-dibromo-N-[3-(2,5-dioxoimidazolidin-4-ylidene)propyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10Br2N4O3/c12-5-4-7(15-8(5)13)9(18)14-3-1-2-6-10(19)17-11(20)16-6/h2,4,15H,1,3H2,(H,14,18)(H2,16,17,19,20) |
| InChI Key | HSXRXYKWRAQPTE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10Br2N4O3 |
| Molecular Weight | 406.03 g/mol |
| Exact Mass | 405.90992 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.8993 | 89.93% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6870 | 68.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6811 | 68.11% |
| P-glycoprotein inhibitior | - | 0.9030 | 90.30% |
| P-glycoprotein substrate | - | 0.6093 | 60.93% |
| CYP3A4 substrate | + | 0.5233 | 52.33% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | + | 0.6648 | 66.48% |
| CYP2C9 inhibition | - | 0.7745 | 77.45% |
| CYP2C19 inhibition | - | 0.6321 | 63.21% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.5659 | 56.59% |
| CYP2C8 inhibition | - | 0.8034 | 80.34% |
| CYP inhibitory promiscuity | - | 0.7238 | 72.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8522 | 85.22% |
| Carcinogenicity (trinary) | Non-required | 0.6038 | 60.38% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9776 | 97.76% |
| Skin irritation | - | 0.7805 | 78.05% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5502 | 55.02% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8511 | 85.11% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8098 | 80.98% |
| Acute Oral Toxicity (c) | III | 0.6126 | 61.26% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5317 | 53.17% |
| Thyroid receptor binding | + | 0.6322 | 63.22% |
| Glucocorticoid receptor binding | + | 0.5973 | 59.73% |
| Aromatase binding | + | 0.5279 | 52.79% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5738 | 57.38% |
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 | 98.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.43% | 94.45% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 94.42% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.20% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.10% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.55% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.90% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.67% | 96.09% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 88.13% | 95.52% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.45% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.21% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.38% | 89.67% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.22% | 80.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.12% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.41% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.00% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.74% | 94.73% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.23% | 94.01% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.80% | 81.11% |
| CHEMBL4531 | P17931 | Galectin-3 | 80.06% | 96.90% |
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 | 78201005 |
| LOTUS | LTS0158106 |
| wikiData | Q105033313 |