Nikethamide
| Internal ID | f01f57d5-fa32-4b54-91a6-849f356386ec |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides |
| IUPAC Name | N,N-diethylpyridine-3-carboxamide |
| SMILES (Canonical) | CCN(CC)C(=O)C1=CN=CC=C1 |
| SMILES (Isomeric) | CCN(CC)C(=O)C1=CN=CC=C1 |
| InChI | InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3 |
| InChI Key | NCYVXEGFNDZQCU-UHFFFAOYSA-N |
| Popularity | 2,164 references in papers |
| Molecular Formula | C10H14N2O |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.110613074 g/mol |
| Topological Polar Surface Area (TPSA) | 33.20 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| N,N-DIETHYLNICOTINAMIDE |
| 59-26-7 |
| Nicethamide |
| Nikethyl |
| Niquetamida |
| N,N-diethylpyridine-3-carboxamide |
| Nicethamidum |
| Carditonic |
| Diaethylamidum acidi nicotinici |
| NSC-130820 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | + | 0.9650 | 96.50% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5958 | 59.58% |
| OATP2B1 inhibitior | - | 0.8707 | 87.07% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7567 | 75.67% |
| BSEP inhibitior | - | 0.7598 | 75.98% |
| P-glycoprotein inhibitior | - | 0.9923 | 99.23% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | - | 0.7654 | 76.54% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.8805 | 88.05% |
| CYP2C9 inhibition | - | 0.8050 | 80.50% |
| CYP2C19 inhibition | - | 0.9021 | 90.21% |
| CYP2D6 inhibition | - | 0.9712 | 97.12% |
| CYP1A2 inhibition | - | 0.8150 | 81.50% |
| CYP2C8 inhibition | - | 0.6626 | 66.26% |
| CYP inhibitory promiscuity | - | 0.8179 | 81.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6646 | 66.46% |
| Eye corrosion | - | 0.9671 | 96.71% |
| Eye irritation | + | 0.9217 | 92.17% |
| Skin irritation | + | 0.5305 | 53.05% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6302 | 63.02% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7334 | 73.34% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7198 | 71.98% |
| Acute Oral Toxicity (c) | III | 0.5936 | 59.36% |
| Estrogen receptor binding | - | 0.8880 | 88.80% |
| Androgen receptor binding | - | 0.9461 | 94.61% |
| Thyroid receptor binding | - | 0.7997 | 79.97% |
| Glucocorticoid receptor binding | - | 0.8601 | 86.01% |
| Aromatase binding | - | 0.7001 | 70.01% |
| PPAR gamma | - | 0.8507 | 85.07% |
| Honey bee toxicity | - | 0.9674 | 96.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8828 | 88.28% |
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 | 92.95% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.58% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.52% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.46% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.20% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.97% | 93.10% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.24% | 93.65% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.66% | 81.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.35% | 100.00% |
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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| PubChem | 5497 |
| LOTUS | LTS0204924 |
| wikiData | Q902548 |