Compound Detail
CHEMBL5201291
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CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(OCC)OCC)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(OCC)OCC)cc(c1O)C2
Basic Information
| ChEMBL ID | CHEMBL5201291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYRBFKURDZPASZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
836.9
MW (Da)
10.16
ALogP
12
HBA
2
HBD
164.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.49 | 5.275 | 3240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3240.0 | nM | 5.49 | Inhibition of human placenta glutathione S-transferase using GSH and CDNB as sub... | 36216030 |
| Unchecked | IC50 | = | 8660.0 | nM | 5.06 | 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 | 4 |
Data from ChEMBL 36 via Core Engine