Compound Detail
CHEMBL5178537
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CCCCCCCCCCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCCCCCCCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
Basic Information
| ChEMBL ID | CHEMBL5178537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPBFTIOYMAEXQE-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
977.1
MW (Da)
13.01
ALogP
8
HBA
6
HBD
208.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
28
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 | 6.845 | 130.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.05 | 5.6533 | 900.0 | 3 |
| Glutathione S-transferase P CHEMBL3902 | IC50 | 5.64 | 5.64 | 2280.0 | 1 |
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 | = | 160.0 | nM | 6.8 | Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... | 36216030 |
| Unchecked | IC50 | = | 1330.0 | nM | 5.88 | Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... | 36216030 |
| Glutathione S-transferase P | IC50 | = | 2280.0 | nM | 5.64 | Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Unchecked | IC50 | = | 9430.0 | nM | 5.03 | 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