Compound Detail
CHEMBL2207458
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CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NC5CNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL2207458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBVJBTFZSHGTKW-KOADAMRUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
616.9
MW (Da)
5.04
ALogP
7
HBA
4
HBD
109.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.28 | 6.5 | 53.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 53.0 | nM | 7.28 | Modulation of gamma secretase in CHO-2B7 cells assessed as reduction in amyloid ... | 23030762 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Modulation of gamma secretase in CHO-2B7 cells assessed as reduction in amyloid ... | 23030762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23030762 | 10.1021/jm300976b | Liver microsomes | 2 |
| 23030762 | 10.1021/jm300976b | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine