Compound Detail
CHEMBL5184218
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CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
Basic Information
| ChEMBL ID | CHEMBL5184218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZMOYLKSFNWJNY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
806.6
MW (Da)
5.13
ALogP
9
HBA
9
HBD
268.8
PSA (Ų)
0.08
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione S-transferase P CHEMBL3902 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.17 | 5.6367 | 670.0 | 3 |
| Glutathione S-transferase A1 CHEMBL3409 | IC50 | 5.86 | 5.57 | 1370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione S-transferase P | IC50 | = | 310.0 | nM | 6.51 | Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Unchecked | IC50 | = | 670.0 | nM | 6.17 | Inhibition of human placenta glutathione S-transferase using GSH and CDNB as sub... | 36216030 |
| Unchecked | IC50 | = | 1090.0 | nM | 5.96 | Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... | 36216030 |
| Glutathione S-transferase A1 | IC50 | = | 1370.0 | nM | 5.86 | Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Glutathione S-transferase A1 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Unchecked | IC50 | = | 16700.0 | nM | 4.78 | Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... | 36216030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36216030 | 10.1016/j.bmcl.2022.129019 | Unchecked | 6 |
| 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