Compound Detail
CHEMBL3890867
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CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@@]21N=C(C)C(N)=N1
Basic Information
| ChEMBL ID | CHEMBL3890867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQWMIBOBCNOFGX-TUSQITKMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
433.0
MW (Da)
4.99
ALogP
5
HBA
1
HBD
83.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.2 | 8.45 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.63 | nM | 9.2 | Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRE... | - |
| Beta-secretase 1 | IC50 | = | 20.0 | nM | 7.7 | TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... | - |
Data from ChEMBL 36 via Core Engine