Compound Detail
CHEMBL5169380
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CCCCCCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCCCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
Basic Information
| ChEMBL ID | CHEMBL5169380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJHAXLHKYOVJBX-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
864.9
MW (Da)
9.89
ALogP
8
HBA
6
HBD
208.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione S-transferase A1 CHEMBL3409 | IC50 | 6.89 | 6.72 | 130.0 | 2 |
| Glutathione S-transferase P CHEMBL3902 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.04 | 5.78 | 910.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione S-transferase A1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Glutathione S-transferase A1 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Glutathione S-transferase P | IC50 | = | 350.0 | nM | 6.46 | Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Unchecked | IC50 | = | 910.0 | nM | 6.04 | Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... | 36216030 |
| Unchecked | IC50 | = | 1040.0 | nM | 5.98 | Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... | 36216030 |
| Unchecked | IC50 | = | 4790.0 | nM | 5.32 | Inhibition of human placenta glutathione S-transferase using GSH and CDNB as sub... | 36216030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36216030 | 10.1016/j.bmcl.2022.129019 | Unchecked | 4 |
| 36216030 | 10.1016/j.bmcl.2022.129019 | Glutathione S-transferase A1 | 2 |
| 36216030 | 10.1016/j.bmcl.2022.129019 | Glutathione S-transferase P | 2 |
Data from ChEMBL 36 via Core Engine