Anithiactin B
| Internal ID | 042f092b-7adf-4735-aa5e-c1fa5f25897d |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > Thiazolecarboxylic acids and derivatives > Thiazolecarboxamides |
| IUPAC Name | 2-[2-(methylamino)phenyl]-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | CNC1=CC=CC=C1C2=NC(=CS2)C(=O)N |
| SMILES (Isomeric) | CNC1=CC=CC=C1C2=NC(=CS2)C(=O)N |
| InChI | InChI=1S/C11H11N3OS/c1-13-8-5-3-2-4-7(8)11-14-9(6-16-11)10(12)15/h2-6,13H,1H3,(H2,12,15) |
| InChI Key | RVPMTHRVFPKEQL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H11N3OS |
| Molecular Weight | 233.29 g/mol |
| Exact Mass | 233.06228316 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Anithiactin B |
| BDBM50036515 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.6481 | 64.81% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5393 | 53.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9486 | 94.86% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4637 | 46.37% |
| P-glycoprotein inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein substrate | - | 0.8187 | 81.87% |
| CYP3A4 substrate | - | 0.6236 | 62.36% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.7456 | 74.56% |
| CYP2C9 inhibition | - | 0.6615 | 66.15% |
| CYP2C19 inhibition | + | 0.5328 | 53.28% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | + | 0.9350 | 93.50% |
| CYP2C8 inhibition | - | 0.6126 | 61.26% |
| CYP inhibitory promiscuity | + | 0.8583 | 85.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5573 | 55.73% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8861 | 88.61% |
| Skin irritation | - | 0.7940 | 79.40% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4064 | 40.64% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7711 | 77.11% |
| skin sensitisation | - | 0.9144 | 91.44% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5758 | 57.58% |
| Acute Oral Toxicity (c) | III | 0.7319 | 73.19% |
| Estrogen receptor binding | + | 0.9532 | 95.32% |
| Androgen receptor binding | + | 0.5433 | 54.33% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.9263 | 92.63% |
| Aromatase binding | + | 0.9297 | 92.97% |
| PPAR gamma | - | 0.5110 | 51.10% |
| Honey bee toxicity | - | 0.9427 | 94.27% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4551 | 45.51% |
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 | 95.50% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.45% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.46% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.39% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.04% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.56% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.82% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.30% | 99.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.20% | 93.81% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.52% | 96.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.13% | 90.17% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 80.67% | 89.49% |
| CHEMBL2147 | P11309 | Serine/threonine-protein kinase PIM1 | 80.44% | 97.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101893725 |
| LOTUS | LTS0202630 |
| wikiData | Q77281108 |