Compound Detail
CHEMBL2152880
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CC(=O)O[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(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL2152880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFYAAQBYMVYTQQ-AFWPQRMSSA-N |
1
Targets
4
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
673.9
MW (Da)
4.94
ALogP
9
HBA
2
HBD
106.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.2275 | 170.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1010.0 | ng.hr.mL-1 | Mus musculus |
| CL | 55.0 | mL.min-1.kg-1 | Mus musculus |
| F | 11.0 | % | Mus musculus |
| T1/2 | 0.3 | hr | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
| Vd | 0.6 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of gamma-secretase-mediated amyloid beta-42 production in diluted 2B7... | 24900406 |
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Modulation of gamma secretase in CHO-2B7 cells assessed as reduction in amyloid ... | 23030762 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Inhibition of gamma-secretase-mediated amyloid beta-38 production in diluted 2B7... | 24900406 |
| Unchecked | IC50 | = | 14100.0 | nM | 4.85 | Inhibition of gamma-secretase-mediated amyloid beta-40 production in diluted 2B7... | 24900406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900406 | 10.1021/ml300256p | Unchecked | 6 |
| 24900406 | 10.1021/ml300256p | Mus musculus | 6 |
| 24900406 | 10.1021/ml300256p | Brain | 3 |
| 24900406 | 10.1021/ml300256p | Plasma | 3 |
| 24900406 | 10.1021/ml300256p | Gamma-secretase | 2 |
| 24900406 | 10.1021/ml300256p | Liver | 2 |
| 23030762 | 10.1021/jm300976b | Unchecked | 2 |
| 23030762 | 10.1021/jm300976b | Liver microsomes | 2 |
| 24900406 | 10.1021/ml300256p | Nucleic Acid | 1 |
| 24900406 | 10.1021/ml300256p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine