Compound Detail
CHEMBL4751074
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COc1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NS(=O)(=O)N12
Basic Information
| ChEMBL ID | CHEMBL4751074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYRKDRGFMYVLBT-CXMAZGKPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
750.7
MW (Da)
8.87
ALogP
4
HBA
2
HBD
95.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 6.41 | 5.99 | 394.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 394.0 | nM | 6.41 | Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... | 33161125 |
| Cholesteryl ester transfer protein | IC50 | = | 2684.0 | nM | 5.57 | Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H]... | 33161125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33161125 | 10.1016/j.bmcl.2020.127668 | Cholesteryl ester transfer protein | 2 |
Data from ChEMBL 36 via Core Engine