Compound Detail
CHEMBL1081288
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CC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL1081288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHKIPHICFOJGLD-HOFKKMOUSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
17
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
8.87
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.42
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 8.15 | 7.6833 | 7.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 44.0 | % | Rattus norvegicus |
| F | 74.0 | % | Canis lupus familiaris |
| T1/2 | 5.0 | hr | Mus musculus |
| T1/2 | 7.2 | hr | Rattus norvegicus |
| T1/2 | 8.6 | hr | Canis lupus familiaris |
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 human plasma CETP assessed as [3H]cholesterol ester transfer after... | 20137927 |
| Cholesteryl ester transfer protein | IC50 | = | 25.0 | nM | 7.6 | Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microem... | 20137927 |
| Cholesteryl ester transfer protein | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 ... | 20137927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 15 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5303304 | U2OS | 5 |
| 20137927 | 10.1016/j.bmcl.2010.01.071 | Cholesteryl ester transfer protein | 3 |
| 20137927 | 10.1016/j.bmcl.2010.01.071 | Rattus norvegicus | 2 |
| 20137927 | 10.1016/j.bmcl.2010.01.071 | Canis familiaris | 2 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| 20137927 | 10.1016/j.bmcl.2010.01.071 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine