Compound Detail
CHEMBL2206992
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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](O[C@H]5CN(C6(C)COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL2206992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBYGZSOCKHZBEQ-YGSWVWJQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
674.0
MW (Da)
5.81
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 5.82 | 400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Modulation of gamma secretase in CHO-2B7 cells assessed as reduction in amyloid ... | 23030762 |
| Amyloid-beta precursor protein | IC50 | = | 400.0 | nM | 6.4 | Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after... | 25708617 |
| Unchecked | IC50 | = | 5800.0 | nM | 5.24 | 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 | Unchecked | 2 |
| 23030762 | 10.1021/jm300976b | Liver microsomes | 1 |
| 25708617 | 10.1016/j.bmcl.2015.01.051 | Amyloid-beta precursor protein | 1 |
| 25708617 | 10.1016/j.bmcl.2015.01.051 | No relevant target | 1 |
| 25708617 | 10.1016/j.bmcl.2015.01.051 | Cytochrome P450 3A4 | 1 |
| 25708617 | 10.1016/j.bmcl.2015.01.051 | Cytochrome P450 2C19 | 1 |
| 25708617 | 10.1016/j.bmcl.2015.01.051 | Cytochrome P450 1A2 | 1 |
| 25708617 | 10.1016/j.bmcl.2015.01.051 | Cytochrome P450 2C9 | 1 |
| 25708617 | 10.1016/j.bmcl.2015.01.051 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine