Compound Detail
CHEMBL3261079
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C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(=N)N1
Basic Information
| ChEMBL ID | CHEMBL3261079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTKARDGAUMDUCL-NRFANRHFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.0
MW (Da)
4.04
ALogP
5
HBA
3
HBD
112.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.08
Ki 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 8.08 | 8.08 | 8.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 8.4 | nM | 8.08 | Inhibition of recombinant soluble human BACE1 catalytic domain using QSY7-EISEVN... | 24704031 |
| Beta-secretase 1 | Ki | = | 8.4 | nM | 8.08 | HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to determine... | - |
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