Compound Detail
CHEMBL2152904
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CCn1cc([C@]2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL2152904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAUWUKVZPXCDOH-NDEPHWFRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
4.26
ALogP
6
HBA
1
HBD
97.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.7 | 8.4 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of BACE1 by secreted AAPbeta release assay | 24900394 |
| Beta-secretase 1 | IC50 | = | 8.0 | nM | 8.1 | 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