Compound Detail
CHEMBL1800622
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COc1ccc(C(C)C)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 | CHEMBL1800622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLMDMGVNLQHTAU-QMTYFTJSSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
619.5
MW (Da)
9.62
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
EC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 8.15 | 7.8567 | 7.0 | 3 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 160.0 | nM | Mus musculus |
| F | 17.0 | % | Mus musculus |
| T1/2 | 4.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... | 34375108 |
| Cholesteryl ester transfer protein | IC50 | = | 15.2 | nM | 7.82 | Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activit... | 21682257 |
| Cholesteryl ester transfer protein | IC50 | = | 25.0 | nM | 7.6 | Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... | 34375108 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 2600.0 | nM | 5.58 | Transactivation of PXR (unknown origin) | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Unchecked | 6 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | ADMET | 5 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Cholesteryl ester transfer protein | 4 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | No relevant target | 3 |
| 21682257 | 10.1021/jm200484c | Cholesteryl ester transfer protein | 2 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 21682257 | 10.1021/jm200484c | Mus musculus | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine