Compound Detail
CHEMBL211727
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C=C(C)C(=O)c1ccc(OCC(=O)NCCC(=O)NCc2cc(CNC(=O)CCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL211727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWHBQTGGDSVKIF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
877.6
MW (Da)
5.71
ALogP
9
HBA
5
HBD
212.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione S-transferase A1 CHEMBL3409 | IC50 | 7.86 | 7.86 | 13.7 | 1 |
| Glutathione S-transferase P CHEMBL3902 | IC50 | 5.99 | 5.99 | 1022.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione S-transferase A1 | IC50 | = | 13.7 | nM | 7.86 | Inhibition of GST A1-1 | 16675217 |
| Glutathione S-transferase P | IC50 | = | 1022.0 | nM | 5.99 | Inhibition of GST P1-1 | 16675217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16675217 | 10.1016/j.bmcl.2006.04.041 | Unchecked | 1 |
| 16675217 | 10.1016/j.bmcl.2006.04.041 | Glutathione S-transferase P | 1 |
| 16675217 | 10.1016/j.bmcl.2006.04.041 | Glutathione S-transferase A1 | 1 |
Data from ChEMBL 36 via Core Engine