Compound Detail
CHEMBL4873416
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COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4873416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBLDKWGJGFOVFG-PBYQXAPXSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
711.6
MW (Da)
10.17
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 430.0 | nM | Mus musculus |
| F | 65.0 | % | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... | 34375108 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human ERG | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | ADMET | 5 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Cholesteryl ester transfer protein | 2 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | No relevant target | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine