Compound Detail
CHEMBL4063323
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CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4063323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTKDVNUZMQOHQA-NGDRWEMDSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
707.8
MW (Da)
8.15
ALogP
7
HBA
0
HBD
71.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 7.22 | 7.005 | 60.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 322.74 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.667 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.0 | % | Rattus norvegicus |
| T1/2 | 7.4 | hr | Rattus norvegicus |
| Vd | 0.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 60.0 | nM | 7.22 | Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluore... | 29035537 |
| Cholesteryl ester transfer protein | IC50 | = | 164.0 | nM | 6.79 | Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluore... | 29035537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29035537 | 10.1021/acs.jmedchem.7b00900 | Rattus norvegicus | 5 |
| 29035537 | 10.1021/acs.jmedchem.7b00900 | Cholesteryl ester transfer protein | 2 |
| 29035537 | 10.1021/acs.jmedchem.7b00900 | Cytochrome P450 3A4 | 2 |
| 29035537 | 10.1021/acs.jmedchem.7b00900 | Cytochrome P450 2D6 | 1 |
| 29035537 | 10.1021/acs.jmedchem.7b00900 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine