Compound Detail
CHEMBL4159574
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COCCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4159574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AANLQBIDWIHDGD-RTBURBONSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
2.43
ALogP
8
HBA
2
HBD
121.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.9 | 7.645 | 12.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 12.5 | nM | 7.9 | Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assess... | 29809004 |
| Beta-secretase 1 | IC50 | = | 40.7 | nM | 7.39 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polyp... | 29809004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29809004 | 10.1021/acs.jmedchem.8b00304 | Beta-secretase 1 | 2 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine