D,L-malbrancheamide B
| Internal ID | a913a52e-66de-4e5e-aec6-b72f684e4c5c |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26) |
| InChI Key | DXPVAKSJZFQGSS-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H24ClN3O |
| Molecular Weight | 369.90 g/mol |
| Exact Mass | 369.1607901 g/mol |
| Topological Polar Surface Area (TPSA) | 48.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL462538 |
| BS-1064 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.5663 | 56.63% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6905 | 69.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.6879 | 68.79% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4722 | 47.22% |
| P-glycoprotein inhibitior | - | 0.6317 | 63.17% |
| P-glycoprotein substrate | + | 0.5533 | 55.33% |
| CYP3A4 substrate | + | 0.6870 | 68.70% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.6817 | 68.17% |
| CYP3A4 inhibition | + | 0.5931 | 59.31% |
| CYP2C9 inhibition | - | 0.5843 | 58.43% |
| CYP2C19 inhibition | + | 0.5462 | 54.62% |
| CYP2D6 inhibition | + | 0.5752 | 57.52% |
| CYP1A2 inhibition | - | 0.5412 | 54.12% |
| CYP2C8 inhibition | - | 0.6046 | 60.46% |
| CYP inhibitory promiscuity | + | 0.6534 | 65.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6733 | 67.33% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9982 | 99.82% |
| Skin irritation | - | 0.7509 | 75.09% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9136 | 91.36% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6824 | 68.24% |
| Acute Oral Toxicity (c) | III | 0.5350 | 53.50% |
| Estrogen receptor binding | + | 0.8430 | 84.30% |
| Androgen receptor binding | + | 0.7312 | 73.12% |
| Thyroid receptor binding | + | 0.6736 | 67.36% |
| Glucocorticoid receptor binding | + | 0.5961 | 59.61% |
| Aromatase binding | + | 0.8131 | 81.31% |
| PPAR gamma | + | 0.6988 | 69.88% |
| Honey bee toxicity | - | 0.7959 | 79.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6147 | 61.47% |
| Fish aquatic toxicity | + | 0.8952 | 89.52% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.68% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.94% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.74% | 95.69% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.98% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 92.34% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.63% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.34% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.15% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.62% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.84% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.72% | 86.92% |
| CHEMBL240 | Q12809 | HERG | 86.17% | 89.76% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.94% | 92.50% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 85.70% | 98.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.45% | 96.77% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.45% | 89.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.71% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.69% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.45% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.35% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.32% | 94.78% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.25% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.72% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.09% | 97.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.43% | 85.00% |
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| PubChem | 44562687 |
| LOTUS | LTS0053014 |
| wikiData | Q103818782 |