Compound Detail
CHEMBL3310886
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Basic Information
| ChEMBL ID | CHEMBL3310886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBDOHKCDPBLZOB-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
290.3
MW (Da)
4.00
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Ki 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione S-transferase A1 CHEMBL3409 | IC50 | 6.75 | 6.25 | 180.0 | 2 |
| Glutathione S-transferase A1 CHEMBL3409 | Ki | 5.83 | 5.83 | 1470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione S-transferase A1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant human GSTA1-1 | 30542530 |
| Glutathione S-transferase A1 | Ki | = | 1470.0 | nM | 5.83 | Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-B... | 25002233 |
| Glutathione S-transferase A1 | IC50 | = | 1770.0 | nM | 5.75 | Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH | 25002233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25002233 | 10.1016/j.bmc.2014.06.007 | Glutathione S-transferase A1 | 3 |
| 25002233 | 10.1016/j.bmc.2014.06.007 | ADMET | 1 |
| 30542530 | 10.1039/C8MD00300A | Glutathione S-transferase A1 | 1 |
Data from ChEMBL 36 via Core Engine