Anithiactin C
| Internal ID | 61a51bfc-75b7-433d-92e2-a5089359ead4 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > Thiazolecarboxylic acids and derivatives |
| IUPAC Name | 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxylic acid |
| SMILES (Canonical) | CNC1=CC=CC=C1C2=NC(=CS2)C(=O)O |
| SMILES (Isomeric) | CNC1=CC=CC=C1C2=NC(=CS2)C(=O)O |
| InChI | InChI=1S/C11H10N2O2S/c1-12-8-5-3-2-4-7(8)10-13-9(6-16-10)11(14)15/h2-6,12H,1H3,(H,14,15) |
| InChI Key | XLIQJCUAXROFGQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H10N2O2S |
| Molecular Weight | 234.28 g/mol |
| Exact Mass | 234.04629874 g/mol |
| Topological Polar Surface Area (TPSA) | 90.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Anithiactin C |
| BDBM50036516 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.5283 | 52.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6794 | 67.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7833 | 78.33% |
| P-glycoprotein inhibitior | - | 0.9762 | 97.62% |
| P-glycoprotein substrate | - | 0.9191 | 91.91% |
| CYP3A4 substrate | - | 0.6618 | 66.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.8561 | 85.61% |
| CYP2C9 inhibition | - | 0.5675 | 56.75% |
| CYP2C19 inhibition | + | 0.5110 | 51.10% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | + | 0.7447 | 74.47% |
| CYP2C8 inhibition | - | 0.5630 | 56.30% |
| CYP inhibitory promiscuity | + | 0.6196 | 61.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6725 | 67.25% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.5651 | 56.51% |
| Skin irritation | - | 0.7946 | 79.46% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6516 | 65.16% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9271 | 92.71% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6600 | 66.00% |
| Acute Oral Toxicity (c) | III | 0.4690 | 46.90% |
| Estrogen receptor binding | + | 0.8588 | 85.88% |
| Androgen receptor binding | + | 0.5197 | 51.97% |
| Thyroid receptor binding | - | 0.4888 | 48.88% |
| Glucocorticoid receptor binding | + | 0.9049 | 90.49% |
| Aromatase binding | + | 0.8316 | 83.16% |
| PPAR gamma | + | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8354 | 83.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.82% | 93.03% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 92.55% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.74% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.79% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.37% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.26% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.07% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.61% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.19% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.18% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.10% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 80.65% | 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 | 101893726 |
| LOTUS | LTS0035480 |
| wikiData | Q77565129 |