Pyridine-3-carboxamide; 1,3,4-thiadiazol-2-ylcyanamide
| Internal ID | 0f0be576-a01c-4017-9b24-8cb5003c7d12 |
| IUPAC Name | pyridine-3-carboxamide;1,3,4-thiadiazol-2-ylcyanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H6N2O.C3H2N4S/c7-6(9)5-2-1-3-8-4-5;4-1-5-3-7-6-2-8-3/h1-4H,(H2,7,9);2H,(H,5,7) |
| InChI Key | XQPOZBXKDAWGPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H8N6OS |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.04803007 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| pyridine-3-carboxamide; 1,3,4-thiadiazol-2-ylcyanamide |
| Nicotinamide compound with [1,3,4]thiadiazol-2-yl-cyanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | + | 0.7945 | 79.45% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7329 | 73.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9609 | 96.09% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8622 | 86.22% |
| P-glycoprotein inhibitior | - | 0.9809 | 98.09% |
| P-glycoprotein substrate | - | 0.8258 | 82.58% |
| CYP3A4 substrate | - | 0.6035 | 60.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9004 | 90.04% |
| CYP3A4 inhibition | - | 0.9048 | 90.48% |
| CYP2C9 inhibition | - | 0.5181 | 51.81% |
| CYP2C19 inhibition | - | 0.7638 | 76.38% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | + | 0.6310 | 63.10% |
| CYP2C8 inhibition | + | 0.5316 | 53.16% |
| CYP inhibitory promiscuity | - | 0.6853 | 68.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4043 | 40.43% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | + | 0.8078 | 80.78% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7454 | 74.54% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9019 | 90.19% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.6222 | 62.22% |
| Estrogen receptor binding | - | 0.9082 | 90.82% |
| Androgen receptor binding | - | 0.8607 | 86.07% |
| Thyroid receptor binding | - | 0.6278 | 62.78% |
| Glucocorticoid receptor binding | - | 0.7439 | 74.39% |
| Aromatase binding | - | 0.6213 | 62.13% |
| PPAR gamma | - | 0.7520 | 75.20% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5854 | 58.54% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.39% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.88% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.64% | 85.30% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.71% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.80% | 96.09% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 90.78% | 81.58% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.94% | 93.65% |
| CHEMBL3835 | P51955 | Serine/threonine-protein kinase NEK2 | 88.90% | 80.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.86% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.46% | 97.36% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.28% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.69% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.90% | 93.81% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.50% | 85.14% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.74% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 82.43% | 95.42% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 82.00% | 90.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.91% | 100.00% |
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