Compound Detail
CHEMBL1614664
PSEUDOHYPERICIN Enter ChEMBL ID:
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Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78
Basic Information
| ChEMBL ID | CHEMBL1614664 |
| Name | PSEUDOHYPERICIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXBUQQDFTYOHQI-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.26
ALogP
9
HBA
7
HBD
175.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Ki 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic CHEMBL6035 | Ki | 5.72 | 5.405 | 1900.0 | 2 |
| Glutathione reductase CHEMBL4119 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Thioredoxin reductase 1, cytoplasmic CHEMBL6035 | IC50 | 5.36 | 5.35 | 4405.6 | 2 |
| Thioredoxin reductase 2, mitochondrial CHEMBL5086 | IC50 | 5.13 | 5.115 | 7447.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.62 | mL.min-1.kg-1 | Homo sapiens |
| MRT | 15.0 | hr | Homo sapiens |
| T1/2 | 20.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic | Ki | = | 1900.0 | nM | 5.72 | Mixed-type inhibition of rat liver cytosolic TrxR1 by Lineweaver-Burk plot analy... | 21106380 |
| Glutathione reductase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of yeast glutathione reductase by spectrophotometry | 21106380 |
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 4405.55 | nM | 5.36 | Inhibition of rat liver cytosolic TrxR1 by spectrophotometry | 21106380 |
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of rat liver cytosolic TrxR1 by spectrophotometry | 21106380 |
| Thioredoxin reductase 2, mitochondrial | IC50 | = | 7447.32 | nM | 5.13 | Inhibition of rat liver mitochondrial TrxR2 by spectrophotometry | 21106380 |
| Thioredoxin reductase 2, mitochondrial | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of rat liver mitochondrial TrxR2 by spectrophotometry | 21106380 |
| Thioredoxin reductase 1, cytoplasmic | Ki | = | 8100.0 | nM | 5.09 | Mixed-type inhibition of rat liver cytosolic TrxR1 at protein-substrate complex ... | 21106380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21106380 | 10.1016/j.bmc.2010.10.045 | Thioredoxin reductase 1, cytoplasmic | 7 |
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| 21106380 | 10.1016/j.bmc.2010.10.045 | Thioredoxin reductase 2, mitochondrial | 3 |
| 21106380 | 10.1016/j.bmc.2010.10.045 | Glutathione reductase | 1 |
Data from ChEMBL 36 via Core Engine