Compound Detail
CHEMBL1938641
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Basic Information
| ChEMBL ID | CHEMBL1938641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVELKYFJTHHGDH-WDSOQIARSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
356.5
MW (Da)
2.31
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.87
Ki 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione S-transferase Mu 1 CHEMBL2081 | Ki | 5.5 | 5.415 | 3200.0 | 2 |
| Glutathione S-transferase Mu 1 CHEMBL2081 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| Glutathione S-transferase P CHEMBL3902 | IC50 | 4.6 | 4.6 | 25300.0 | 1 |
| Glutathione S-transferase A2 CHEMBL2241 | IC50 | 4.42 | 4.42 | 37800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione S-transferase Mu 1 | Ki | = | 3200.0 | nM | 5.5 | Competitive inhibition of human GSTM1 using GSH as substrate by Lineweaver-Burk ... | 22085405 |
| Glutathione S-transferase Mu 1 | Ki | = | 4700.0 | nM | 5.33 | Noncompetitive inhibition of human GSTM1 using CDNB as substrate by Lineweaver-B... | 22085405 |
| Glutathione S-transferase Mu 1 | IC50 | = | 13400.0 | nM | 4.87 | Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotomet... | 22085405 |
| Glutathione S-transferase P | IC50 | = | 25300.0 | nM | 4.6 | Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotom... | 22085405 |
| Glutathione S-transferase A2 | IC50 | = | 37800.0 | nM | 4.42 | 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 | A549 | 6 |
| 22085405 | 10.1021/jm201131n | Glutathione S-transferase Mu 1 | 3 |
| 22085405 | 10.1021/jm201131n | Glutathione S-transferase A2 | 1 |
| 22085405 | 10.1021/jm201131n | Glutathione S-transferase P | 1 |
| 22085405 | 10.1021/jm201131n | OVCAR-3 | 1 |
Data from ChEMBL 36 via Core Engine