Compound Detail
CHEMBL3349234
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CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
Basic Information
| ChEMBL ID | CHEMBL3349234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKDNQONLGXOZRG-BOPKNSRXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.24
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.7 | 9.47 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of Fc domain of IgG1-fused human BACE (1 to 460) expressed in HEK293 ... | 24704031 |
| Beta-secretase 1 | IC50 | = | 0.57 | nM | 9.24 | Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24704031 | 10.1016/j.bmcl.2014.03.025 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine