Compound Detail
CHEMBL2169963
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CC(C)CC[C@H](c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL2169963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMVWLAPASRQXFL-QFWMQHCXSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.0
MW (Da)
7.76
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.17 | 6.4167 | 68.0 | 3 |
| Gamma-secretase CHEMBL2094135 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 68.0 | nM | 7.17 | Modulation of gamma-secretase expressed in CHO cells co-expressing wild type APP... | 23000293 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Modulation of gamma-secretase assessed as reduction in amyloid beta 42 level by ... | 23030762 |
| Gamma-secretase | IC50 | = | 120.0 | nM | 6.92 | Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells assesse... | 24428186 |
| Gamma-secretase | IC50 | = | 120.0 | nM | 6.92 | Modulation of gamma-secretase in HEK293 cells transfected with APPsw-6myc assess... | 26142947 |
| Unchecked | IC50 | = | 8400.0 | nM | 5.08 | Modulation of gamma-secretase assessed as reduction in amyloid beta 40 level by ... | 23030762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23030762 | 10.1021/jm300976b | Unchecked | 3 |
| 23000293 | 10.1016/j.bmc.2012.08.034 | Unchecked | 1 |
| 24428186 | 10.1021/jm401782h | Gamma-secretase | 1 |
| 26142947 | 10.1016/j.bmcl.2015.06.032 | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine