Compound Detail
CHEMBL4846038
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COc1ccc(C2CNC(=O)OC2(C)C)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)OC(=O)N12
Basic Information
| ChEMBL ID | CHEMBL4846038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQINKRRHMSXCFE-LKBSSSLOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
716.6
MW (Da)
9.42
ALogP
5
HBA
1
HBD
77.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.7
IC50 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.61 | 6.61 | 246.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 246.0 | nM | 6.61 | In vivo inhibition of CETP in po dosed NFR-transgenic mouse measured at 60 mins | 34375108 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 2000.0 | nM | 5.7 | Transactivation of PXR (unknown origin) | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Unchecked | 2 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | No relevant target | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine