3-Bromohymenialdisine
| Internal ID | cfe64737-eb3b-4594-9251-bc9f8b1bfe78 |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | 4-(2-amino-5-oxoimidazol-4-yl)-2,3-dibromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one |
| SMILES (Canonical) | C1CNC(=O)C2=C(C1C3=NC(=NC3=O)N)C(=C(N2)Br)Br |
| SMILES (Isomeric) | C1CNC(=O)C2=C(C1C3=NC(=NC3=O)N)C(=C(N2)Br)Br |
| InChI | InChI=1S/C11H9Br2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h3,16H,1-2H2,(H,15,19)(H2,14,18,20) |
| InChI Key | XGURAOHYBRKUPL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H9Br2N5O2 |
| Molecular Weight | 403.03 g/mol |
| Exact Mass | 402.91025 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.7862 | 78.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.3582 | 35.82% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7398 | 73.98% |
| P-glycoprotein inhibitior | - | 0.8921 | 89.21% |
| P-glycoprotein substrate | - | 0.6380 | 63.80% |
| CYP3A4 substrate | + | 0.5214 | 52.14% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8303 | 83.03% |
| CYP3A4 inhibition | - | 0.7361 | 73.61% |
| CYP2C9 inhibition | - | 0.7890 | 78.90% |
| CYP2C19 inhibition | - | 0.6968 | 69.68% |
| CYP2D6 inhibition | - | 0.8378 | 83.78% |
| CYP1A2 inhibition | + | 0.5994 | 59.94% |
| CYP2C8 inhibition | - | 0.7497 | 74.97% |
| CYP inhibitory promiscuity | - | 0.9164 | 91.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7522 | 75.22% |
| Carcinogenicity (trinary) | Non-required | 0.6042 | 60.42% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.8928 | 89.28% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5972 | 59.72% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | III | 0.5493 | 54.93% |
| Estrogen receptor binding | + | 0.5388 | 53.88% |
| Androgen receptor binding | + | 0.5622 | 56.22% |
| Thyroid receptor binding | + | 0.5929 | 59.29% |
| Glucocorticoid receptor binding | + | 0.5969 | 59.69% |
| Aromatase binding | - | 0.6589 | 65.89% |
| PPAR gamma | + | 0.7536 | 75.36% |
| Honey bee toxicity | - | 0.8208 | 82.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.7942 | 79.42% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.70% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.96% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.11% | 85.30% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 94.90% | 95.72% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 88.37% | 95.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.31% | 94.45% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.58% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.58% | 98.59% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.16% | 92.94% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 83.97% | 96.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.89% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.62% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.05% | 80.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.76% | 92.88% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.68% | 86.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.42% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.55% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.27% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.24% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.23% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.47% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.36% | 80.96% |
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 | 145740525 |
| LOTUS | LTS0133769 |
| wikiData | Q105327830 |