Compound Detail
CHEMBL5203780
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CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
Basic Information
| ChEMBL ID | CHEMBL5203780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYWWARUCRYUKFB-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
6.67
ALogP
6
HBA
4
HBD
133.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.83 | 5.63 | 1480.0 | 3 |
| Glutathione S-transferase A1 CHEMBL3409 | IC50 | 5.73 | 5.635 | 1870.0 | 2 |
| Glutathione S-transferase P CHEMBL3902 | IC50 | 5.47 | 5.125 | 3420.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1480.0 | nM | 5.83 | Inhibition of human placenta glutathione S-transferase using GSH and CDNB as sub... | 36216030 |
| Unchecked | IC50 | = | 1610.0 | nM | 5.79 | Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... | 36216030 |
| Glutathione S-transferase A1 | IC50 | = | 1870.0 | nM | 5.73 | Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Glutathione S-transferase A1 | IC50 | = | 2910.0 | nM | 5.54 | Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Glutathione S-transferase P | IC50 | = | 3420.0 | nM | 5.47 | Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincub... | 36216030 |
| Unchecked | IC50 | = | 5420.0 | nM | 5.27 | Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... | 36216030 |
| Glutathione S-transferase P | IC50 | = | 16600.0 | nM | 4.78 | Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincub... | 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