bacillamide B
| Internal ID | e7ae967b-7250-4dec-94e0-5deb695f0ef9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 2-[(1R)-1-hydroxyethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | CC(C1=NC(=CS1)C(=O)NCCC2=CNC3=CC=CC=C32)O |
| SMILES (Isomeric) | C[C@H](C1=NC(=CS1)C(=O)NCCC2=CNC3=CC=CC=C32)O |
| InChI | InChI=1S/C16H17N3O2S/c1-10(20)16-19-14(9-22-16)15(21)17-7-6-11-8-18-13-5-3-2-4-12(11)13/h2-5,8-10,18,20H,6-7H2,1H3,(H,17,21)/t10-/m1/s1 |
| InChI Key | RXPPYFWSDOEDOR-SNVBAGLBSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H17N3O2S |
| Molecular Weight | 315.40 g/mol |
| Exact Mass | 315.10414797 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL401495 |
| 2-[(1R)-1-hydroxyethyl]-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.7393 | 73.93% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6780 | 67.80% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6582 | 65.82% |
| P-glycoprotein inhibitior | - | 0.8641 | 86.41% |
| P-glycoprotein substrate | + | 0.6858 | 68.58% |
| CYP3A4 substrate | + | 0.5789 | 57.89% |
| CYP2C9 substrate | + | 0.6157 | 61.57% |
| CYP2D6 substrate | - | 0.8210 | 82.10% |
| CYP3A4 inhibition | - | 0.5624 | 56.24% |
| CYP2C9 inhibition | - | 0.6021 | 60.21% |
| CYP2C19 inhibition | + | 0.5157 | 51.57% |
| CYP2D6 inhibition | - | 0.8554 | 85.54% |
| CYP1A2 inhibition | + | 0.7825 | 78.25% |
| CYP2C8 inhibition | - | 0.7246 | 72.46% |
| CYP inhibitory promiscuity | + | 0.7679 | 76.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6949 | 69.49% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9853 | 98.53% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7362 | 73.62% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5047 | 50.47% |
| skin sensitisation | - | 0.8862 | 88.62% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9287 | 92.87% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.8672 | 86.72% |
| Androgen receptor binding | - | 0.5983 | 59.83% |
| Thyroid receptor binding | - | 0.5292 | 52.92% |
| Glucocorticoid receptor binding | - | 0.5245 | 52.45% |
| Aromatase binding | + | 0.6696 | 66.96% |
| PPAR gamma | + | 0.6782 | 67.82% |
| Honey bee toxicity | - | 0.9328 | 93.28% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.8900 | 89.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.60% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.45% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 92.40% | 80.96% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.71% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.48% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.38% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.27% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.14% | 98.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.62% | 89.63% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.19% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.14% | 90.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.65% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.09% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.60% | 93.03% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 82.33% | 89.49% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.11% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.98% | 94.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.95% | 87.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.89% | 94.75% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.59% | 81.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.12% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24178902 |
| LOTUS | LTS0076047 |
| wikiData | Q77492745 |