Discodermindole
| Internal ID | a18bedd8-6cfa-4365-8114-498cc8fd7102 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 5-(2,5-dibromo-1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10Br2N4/c12-5-1-2-7-6(3-5)9(10(13)16-7)8-4-15-11(14)17-8/h1-3,8,16H,4H2,(H3,14,15,17) |
| InChI Key | WKESXLRJTZSTJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10Br2N4 |
| Molecular Weight | 358.03 g/mol |
| Exact Mass | 357.92517 g/mol |
| Topological Polar Surface Area (TPSA) | 66.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| MLS004774107 |
| SCHEMBL3609533 |
| SMR003500772 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.5263 | 52.63% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4856 | 48.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6363 | 63.63% |
| P-glycoprotein inhibitior | - | 0.9471 | 94.71% |
| P-glycoprotein substrate | - | 0.7409 | 74.09% |
| CYP3A4 substrate | - | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.6963 | 69.63% |
| CYP3A4 inhibition | + | 0.6628 | 66.28% |
| CYP2C9 inhibition | - | 0.8357 | 83.57% |
| CYP2C19 inhibition | - | 0.7832 | 78.32% |
| CYP2D6 inhibition | - | 0.8281 | 82.81% |
| CYP1A2 inhibition | + | 0.6059 | 60.59% |
| CYP2C8 inhibition | + | 0.4836 | 48.36% |
| CYP inhibitory promiscuity | - | 0.8073 | 80.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8622 | 86.22% |
| Carcinogenicity (trinary) | Non-required | 0.6515 | 65.15% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9899 | 98.99% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4345 | 43.45% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5877 | 58.77% |
| skin sensitisation | - | 0.8355 | 83.55% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8982 | 89.82% |
| Acute Oral Toxicity (c) | III | 0.4199 | 41.99% |
| Estrogen receptor binding | + | 0.5972 | 59.72% |
| Androgen receptor binding | + | 0.6920 | 69.20% |
| Thyroid receptor binding | + | 0.7191 | 71.91% |
| Glucocorticoid receptor binding | + | 0.6474 | 64.74% |
| Aromatase binding | + | 0.5737 | 57.37% |
| PPAR gamma | + | 0.7833 | 78.33% |
| Honey bee toxicity | - | 0.9174 | 91.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8150 | 81.50% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.37% | 92.94% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 94.52% | 96.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.35% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 91.02% | 85.49% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.55% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.66% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.93% | 95.89% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.02% | 89.44% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.09% | 97.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.92% | 90.08% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 83.71% | 93.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.24% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.84% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.34% | 85.30% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.19% | 89.62% |
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 | 14825936 |
| LOTUS | LTS0251195 |
| wikiData | Q105307280 |