Bacillamide
| Internal ID | 810ae200-c5c2-4aeb-9cff-ddd4e47f5134 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H15N3O2S/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/h2-5,8-9,18H,6-7H2,1H3,(H,17,21) |
| InChI Key | JIWXCBLXWXZOHU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H15N3O2S |
| Molecular Weight | 313.40 g/mol |
| Exact Mass | 313.08849790 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| bacillamide A |
| CHEMBL254595 |
| SCHEMBL16431023 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.6651 | 66.51% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5988 | 59.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8064 | 80.64% |
| P-glycoprotein inhibitior | - | 0.7884 | 78.84% |
| P-glycoprotein substrate | + | 0.6341 | 63.41% |
| CYP3A4 substrate | + | 0.5894 | 58.94% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | + | 0.7314 | 73.14% |
| CYP2C9 inhibition | + | 0.5333 | 53.33% |
| CYP2C19 inhibition | + | 0.7027 | 70.27% |
| CYP2D6 inhibition | - | 0.8561 | 85.61% |
| CYP1A2 inhibition | + | 0.9159 | 91.59% |
| CYP2C8 inhibition | - | 0.6309 | 63.09% |
| CYP inhibitory promiscuity | + | 0.9102 | 91.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6918 | 69.18% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9869 | 98.69% |
| Skin irritation | - | 0.7787 | 77.87% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8202 | 82.02% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7671 | 76.71% |
| Acute Oral Toxicity (c) | III | 0.6329 | 63.29% |
| Estrogen receptor binding | + | 0.8839 | 88.39% |
| Androgen receptor binding | - | 0.5902 | 59.02% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6247 | 62.47% |
| Aromatase binding | + | 0.6303 | 63.03% |
| PPAR gamma | + | 0.5696 | 56.96% |
| Honey bee toxicity | - | 0.9237 | 92.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.8506 | 85.06% |
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 | 98.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.75% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.53% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 92.27% | 96.39% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 92.26% | 89.49% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 91.86% | 80.96% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.02% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.60% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.80% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.48% | 88.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.29% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.06% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.95% | 98.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.32% | 87.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.62% | 87.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.53% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.91% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.17% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.70% | 89.63% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.76% | 81.11% |
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 | 11077881 |
| LOTUS | LTS0242394 |
| wikiData | Q77510233 |