Compound Detail
CHEMBL3657473
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COc1cc(F)c(-c2ccc(C(=O)O)cc2C)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 | CHEMBL3657473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZRMENLRCXEIFA-GSBZAIBZSA-N |
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
741.6
MW (Da)
10.63
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 7.27 | 7.015 | 53.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.6 | mL.min-1.kg-1 | Mus musculus |
| F | 60.0 | % | Mus musculus |
| MRT | 5.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 53.7 | nM | 7.27 | Scintillation Proximity Assay (SPA): First, low density lipoprotein (LDL) (Merid... | - |
| Unchecked | IC50 | = | 54.0 | nM | 7.27 | In vivo inhibition of CETP in po dosed NFR-transgenic mouse measured at 60 mins | 34375108 |
| Cholesteryl ester transfer protein | IC50 | = | 172.0 | nM | 6.76 | Scintillation Proximity Assay (SPA): First, low density lipoprotein (LDL) (Merid... | - |
| Cytochrome P450 2C8 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of CYP2C8 (unknown origin) | 34375108 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of Cav1.2 (unknown origin) | 34375108 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of Nav1.5 (unknown origin) | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | ADMET | 5 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Unchecked | 2 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | No relevant target | 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 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Cytochrome P450 2C8 | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine