Lodopyridone B
| Internal ID | fe2a79fb-5ed5-4c19-be8a-333f7115f0ee |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Haloquinolines > Chloroquinolines |
| IUPAC Name | 2-[[6-[2-(6-chloroquinolin-2-yl)-1,3-thiazol-4-yl]-5-methoxy-1-methyl-3-methylsulfanyl-4-oxopyridine-2-carbonyl]amino]ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H23ClN4O5S2/c1-13(31)35-10-9-27-24(33)20-23(36-4)21(32)22(34-3)19(30(20)2)18-12-37-25(29-18)17-7-5-14-11-15(26)6-8-16(14)28-17/h5-8,11-12H,9-10H2,1-4H3,(H,27,33) |
| InChI Key | DMBVXTUIDKZYER-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H23ClN4O5S2 |
| Molecular Weight | 559.10 g/mol |
| Exact Mass | 558.0798399 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEMBL4066671 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9285 | 92.85% |
| Caco-2 | - | 0.7982 | 79.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7106 | 71.06% |
| OATP2B1 inhibitior | - | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9406 | 94.06% |
| P-glycoprotein inhibitior | + | 0.8230 | 82.30% |
| P-glycoprotein substrate | + | 0.6877 | 68.77% |
| CYP3A4 substrate | + | 0.7200 | 72.00% |
| CYP2C9 substrate | + | 0.5915 | 59.15% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | + | 0.7186 | 71.86% |
| CYP2C9 inhibition | + | 0.8340 | 83.40% |
| CYP2C19 inhibition | + | 0.7646 | 76.46% |
| CYP2D6 inhibition | - | 0.7918 | 79.18% |
| CYP1A2 inhibition | - | 0.6428 | 64.28% |
| CYP2C8 inhibition | + | 0.7450 | 74.50% |
| CYP inhibitory promiscuity | + | 0.9282 | 92.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5451 | 54.51% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.7697 | 76.97% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8171 | 81.71% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8343 | 83.43% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8017 | 80.17% |
| Acute Oral Toxicity (c) | III | 0.6186 | 61.86% |
| Estrogen receptor binding | + | 0.7978 | 79.78% |
| Androgen receptor binding | + | 0.7793 | 77.93% |
| Thyroid receptor binding | + | 0.7147 | 71.47% |
| Glucocorticoid receptor binding | + | 0.7644 | 76.44% |
| Aromatase binding | + | 0.6039 | 60.39% |
| PPAR gamma | + | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.7636 | 76.36% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8343 | 83.43% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.67% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.60% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.39% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.89% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.48% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.40% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.44% | 98.59% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.98% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.91% | 96.90% |
| CHEMBL240 | Q12809 | HERG | 87.55% | 89.76% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.41% | 92.29% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.09% | 93.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.78% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.35% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.02% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.54% | 85.30% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.03% | 86.92% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.68% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.90% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.63% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.47% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.28% | 92.62% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.53% | 88.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 137633769 |
| LOTUS | LTS0076814 |
| wikiData | Q104985017 |