SF-2738-D; Collismycin D
| Internal ID | 6ea83a59-ef67-4c9b-b484-58812d87d6b7 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carbonitrile |
| SMILES (Canonical) | COC1=CC(=NC(=C1SC)C#N)C2=CC=CC=N2 |
| SMILES (Isomeric) | COC1=CC(=NC(=C1SC)C#N)C2=CC=CC=N2 |
| InChI | InChI=1S/C13H11N3OS/c1-17-12-7-10(9-5-3-4-6-15-9)16-11(8-14)13(12)18-2/h3-7H,1-2H3 |
| InChI Key | VIGCSVTZFAZTIX-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C13H11N3OS |
| Molecular Weight | 257.31 g/mol |
| Exact Mass | 257.06228316 g/mol |
| Topological Polar Surface Area (TPSA) | 84.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SF-2738-D; Collismycin D |
| CHEMBL1834108 |
| CHEBI:198403 |
| BS-1280 |
| 6-cyano-4-methoxy-5-(methylthio)-2,2'-bipyridine |
| 4-methoxy-3-methylsulanyl-6-pyridin-2-ylpyridine-2-carbonitrile |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6495 | 64.95% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8507 | 85.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4709 | 47.09% |
| P-glycoprotein inhibitior | - | 0.8596 | 85.96% |
| P-glycoprotein substrate | - | 0.7412 | 74.12% |
| CYP3A4 substrate | + | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7398 | 73.98% |
| CYP3A4 inhibition | - | 0.6780 | 67.80% |
| CYP2C9 inhibition | - | 0.5181 | 51.81% |
| CYP2C19 inhibition | + | 0.7343 | 73.43% |
| CYP2D6 inhibition | - | 0.8831 | 88.31% |
| CYP1A2 inhibition | + | 0.8705 | 87.05% |
| CYP2C8 inhibition | + | 0.8659 | 86.59% |
| CYP inhibitory promiscuity | + | 0.8658 | 86.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5117 | 51.17% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | + | 0.6694 | 66.94% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4236 | 42.36% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7699 | 76.99% |
| skin sensitisation | - | 0.8668 | 86.68% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7413 | 74.13% |
| Acute Oral Toxicity (c) | III | 0.6438 | 64.38% |
| Estrogen receptor binding | + | 0.5974 | 59.74% |
| Androgen receptor binding | + | 0.5667 | 56.67% |
| Thyroid receptor binding | + | 0.7732 | 77.32% |
| Glucocorticoid receptor binding | + | 0.7902 | 79.02% |
| Aromatase binding | + | 0.8771 | 87.71% |
| PPAR gamma | + | 0.5838 | 58.38% |
| Honey bee toxicity | - | 0.6501 | 65.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6873 | 68.73% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.50% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.90% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.83% | 98.75% |
| CHEMBL240 | Q12809 | HERG | 93.90% | 89.76% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 93.43% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.18% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.33% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 87.24% | 96.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.34% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.12% | 96.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.76% | 90.20% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.45% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.35% | 89.62% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.35% | 94.03% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.34% | 93.65% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.86% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.36% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10377764 |
| LOTUS | LTS0073513 |
| wikiData | Q75059662 |