2-(1-Propionylaminoethyl)thiazole-4-carboxylic acid [2-(1h-indol-3-yl)ethyl]amide
| Internal ID | 1b87f3fe-4dd7-402a-94ca-30b5f1a56c9f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[2-(1H-indol-3-yl)ethyl]-2-[1-(propanoylamino)ethyl]-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22N4O2S/c1-3-17(24)22-12(2)19-23-16(11-26-19)18(25)20-9-8-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,21H,3,8-9H2,1-2H3,(H,20,25)(H,22,24) |
| InChI Key | JUCLNABQMVKVJB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22N4O2S |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.14634713 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-(1-Propionylaminoethyl)thiazole-4-carboxylic acid [2-(1h-indol-3-yl)ethyl]amide](https://plantaedb.com/storage/docs/compounds/2023/11/2-1-propionylaminoethylthiazole-4-carboxylic-acid-2-1h-indol-3-ylethylamide.jpg "2D Structure of 2-(1-Propionylaminoethyl)thiazole-4-carboxylic acid [2-(1h-indol-3-yl)ethyl]amide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.7600 | 76.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5041 | 50.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7734 | 77.34% |
| P-glycoprotein inhibitior | - | 0.4664 | 46.64% |
| P-glycoprotein substrate | + | 0.7327 | 73.27% |
| CYP3A4 substrate | + | 0.6103 | 61.03% |
| CYP2C9 substrate | - | 0.5595 | 55.95% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | + | 0.5689 | 56.89% |
| CYP2C9 inhibition | - | 0.6778 | 67.78% |
| CYP2C19 inhibition | + | 0.6071 | 60.71% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | + | 0.6584 | 65.84% |
| CYP2C8 inhibition | - | 0.6052 | 60.52% |
| CYP inhibitory promiscuity | + | 0.7400 | 74.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6637 | 66.37% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9914 | 99.14% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9278 | 92.78% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5172 | 51.72% |
| skin sensitisation | - | 0.8769 | 87.69% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.9365 | 93.65% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.6981 | 69.81% |
| Androgen receptor binding | - | 0.5222 | 52.22% |
| Thyroid receptor binding | + | 0.6582 | 65.82% |
| Glucocorticoid receptor binding | - | 0.5271 | 52.71% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6892 | 68.92% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7308 | 73.08% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.83% | 95.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.74% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.10% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.10% | 83.10% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 92.18% | 89.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.51% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.48% | 98.75% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 88.97% | 80.96% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.85% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.46% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.17% | 92.62% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.98% | 96.67% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 87.50% | 95.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.12% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.63% | 88.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.54% | 93.10% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.11% | 97.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.89% | 94.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.58% | 87.45% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 81.83% | 89.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.21% | 96.90% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.60% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.40% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.38% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 90757467 |
| LOTUS | LTS0140755 |
| wikiData | Q104169866 |