Compound Detail
CHEMBL3672702
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CC[C@@H](C)Oc1ccc2c(c1)C1(N=C(C)C(N)=N1)[C@]1(CC[C@H](OC)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL3672702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTRPAEDXTYGACS-GQHMCPHGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
3.98
ALogP
5
HBA
1
HBD
69.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 16.0 | nM | 7.8 | Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS a... | - |
| Beta-secretase 1 | IC50 | = | 89.0 | nM | 7.05 | TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as fol... | - |
Data from ChEMBL 36 via Core Engine