Compound Detail
CHEMBL2152905
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CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C(F)F)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
Basic Information
| ChEMBL ID | CHEMBL2152905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZUAKTAFZQGCMX-PMERELPUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
5.39
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.4 | 8.31 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of BACE1 by secreted AAPbeta release assay | 24900394 |
| Beta-secretase 1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of BACE1 by diluted TR-FRET assay | 24900394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900394 | 10.1021/ml300317n | Beta-secretase 1 | 2 |
Data from ChEMBL 36 via Core Engine