Collismycin M4
| Internal ID | ad0f0356-1ef3-4be7-9bb3-c4ef1604f756 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | N-[[4-methoxy-6-(4-methylpyridin-2-yl)-3-methylsulfanylpyridin-2-yl]methylidene]hydroxylamine |
| SMILES (Canonical) | CC1=CC(=NC=C1)C2=NC(=C(C(=C2)OC)SC)C=NO |
| SMILES (Isomeric) | CC1=CC(=NC=C1)C2=NC(=C(C(=C2)OC)SC)C=NO |
| InChI | InChI=1S/C14H15N3O2S/c1-9-4-5-15-10(6-9)11-7-13(19-2)14(20-3)12(17-11)8-16-18/h4-8,18H,1-3H3 |
| InChI Key | PTTVKICEMNBDDQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H15N3O2S |
| Molecular Weight | 289.35 g/mol |
| Exact Mass | 289.08849790 g/mol |
| Topological Polar Surface Area (TPSA) | 92.90 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9636 | 96.36% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8328 | 83.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5681 | 56.81% |
| P-glycoprotein inhibitior | - | 0.8561 | 85.61% |
| P-glycoprotein substrate | - | 0.7052 | 70.52% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | + | 0.6091 | 60.91% |
| CYP2C9 inhibition | - | 0.5367 | 53.67% |
| CYP2C19 inhibition | + | 0.7399 | 73.99% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | + | 0.5972 | 59.72% |
| CYP2C8 inhibition | + | 0.5766 | 57.66% |
| CYP inhibitory promiscuity | + | 0.8098 | 80.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4736 | 47.36% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | + | 0.6607 | 66.07% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7075 | 70.75% |
| Micronuclear | + | 0.7574 | 75.74% |
| Hepatotoxicity | + | 0.6406 | 64.06% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7175 | 71.75% |
| Acute Oral Toxicity (c) | III | 0.6344 | 63.44% |
| Estrogen receptor binding | + | 0.8435 | 84.35% |
| Androgen receptor binding | + | 0.6501 | 65.01% |
| Thyroid receptor binding | + | 0.8438 | 84.38% |
| Glucocorticoid receptor binding | + | 0.8226 | 82.26% |
| Aromatase binding | + | 0.9173 | 91.73% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.8557 | 85.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7071 | 70.71% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.16% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.08% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 92.35% | 89.76% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 91.70% | 96.47% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.60% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.25% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.82% | 97.53% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.81% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.78% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.38% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.49% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.61% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.92% | 85.14% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 83.88% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.52% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.82% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.76% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.11% | 96.67% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.05% | 95.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588720 |
| LOTUS | LTS0040169 |
| wikiData | Q105214884 |