Anithiactin A
| Internal ID | d0762e66-16be-4305-ad94-73d148d35949 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > Thiazolecarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate |
| SMILES (Canonical) | CNC1=CC=CC=C1C2=NC(=CS2)C(=O)OC |
| SMILES (Isomeric) | CNC1=CC=CC=C1C2=NC(=CS2)C(=O)OC |
| InChI | InChI=1S/C12H12N2O2S/c1-13-9-6-4-3-5-8(9)11-14-10(7-17-11)12(15)16-2/h3-7,13H,1-2H3 |
| InChI Key | GADWTAUYJRJWRT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H12N2O2S |
| Molecular Weight | 248.30 g/mol |
| Exact Mass | 248.06194880 g/mol |
| Topological Polar Surface Area (TPSA) | 79.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| methyl 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylate |
| methyl 2-(2-(methylamino)phenyl)-1,3-thiazole-4-carboxylate |
| RefChem:915892 |
| CHEMBL3353566 |
| SCHEMBL14138717 |
| CHEBI:198821 |
| BDBM50036514 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.7833 | 78.33% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7618 | 76.18% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5974 | 59.74% |
| P-glycoprotein inhibitior | - | 0.9222 | 92.22% |
| P-glycoprotein substrate | - | 0.9055 | 90.55% |
| CYP3A4 substrate | - | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 0.8242 | 82.42% |
| CYP2D6 substrate | - | 0.8387 | 83.87% |
| CYP3A4 inhibition | - | 0.8334 | 83.34% |
| CYP2C9 inhibition | + | 0.7471 | 74.71% |
| CYP2C19 inhibition | + | 0.8700 | 87.00% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | + | 0.9059 | 90.59% |
| CYP2C8 inhibition | + | 0.6788 | 67.88% |
| CYP inhibitory promiscuity | + | 0.9215 | 92.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5867 | 58.67% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.7626 | 76.26% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6597 | 65.97% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | - | 0.9196 | 91.96% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6709 | 67.09% |
| Acute Oral Toxicity (c) | III | 0.5164 | 51.64% |
| Estrogen receptor binding | + | 0.8973 | 89.73% |
| Androgen receptor binding | - | 0.5613 | 56.13% |
| Thyroid receptor binding | + | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | + | 0.8699 | 86.99% |
| Aromatase binding | + | 0.9266 | 92.66% |
| PPAR gamma | - | 0.6181 | 61.81% |
| Honey bee toxicity | - | 0.9103 | 91.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9089 | 90.89% |
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 | 95.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.12% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.74% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.18% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.57% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.17% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.50% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.09% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.70% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.02% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.67% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.51% | 96.67% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.21% | 96.47% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.60% | 93.65% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 81.90% | 90.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.69% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.65% | 81.11% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.01% | 95.93% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.62% | 87.67% |
| CHEMBL5028 | O14672 | ADAM10 | 80.57% | 97.50% |
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 | 71081197 |
| LOTUS | LTS0177067 |
| wikiData | Q75063275 |