Compound Detail
CHEMBL3657502
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COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)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 | CHEMBL3657502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNWQVUVOSNPPMV-LYVYPOQBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
699.6
MW (Da)
8.93
ALogP
6
HBA
1
HBD
92.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 6.56 | 6.56 | 275.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.56 | 6.56 | 276.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 275.6 | nM | 6.56 | Scintillation Proximity Assay (SPA): First, low density lipoprotein (LDL) (Merid... | - |
| Unchecked | IC50 | = | 276.0 | nM | 6.56 | In vivo inhibition of CETP in po dosed NFR-transgenic mouse measured at 60 mins | 34375108 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of Cav1.2 (unknown origin) | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | No relevant target | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Unchecked | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Sodium channel protein type 5 subunit alpha | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
Data from ChEMBL 36 via Core Engine