Compound Detail
CHEMBL1938638
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CO[C@]1(C)O[C@H]2[C@@H](OC/C=C/c3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
Basic Information
| ChEMBL ID | CHEMBL1938638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJMVBBNINKLBBR-XCZAVDOLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.67
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione S-transferase Mu 1 CHEMBL2081 | IC50 | 4.35 | 4.35 | 44500.0 | 1 |
| Glutathione S-transferase P CHEMBL3902 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
| Glutathione S-transferase A2 CHEMBL2241 | IC50 | 4.03 | 4.03 | 94200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione S-transferase Mu 1 | IC50 | = | 44500.0 | nM | 4.35 | Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotomet... | 22085405 |
| Glutathione S-transferase P | IC50 | = | 58000.0 | nM | 4.24 | Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotom... | 22085405 |
| Glutathione S-transferase A2 | IC50 | = | 94200.0 | nM | 4.03 | Inhibition of human GSTA2 using GSH as substrate after 3 mins by spectrophotomet... | 22085405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22085405 | 10.1021/jm201131n | Glutathione S-transferase A2 | 1 |
| 22085405 | 10.1021/jm201131n | Glutathione S-transferase Mu 1 | 1 |
| 22085405 | 10.1021/jm201131n | Glutathione S-transferase P | 1 |
Data from ChEMBL 36 via Core Engine