Compound Detail
CHEMBL44027
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
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H]2C[C@@H](C(=O)O)C[C@@H](C(=O)O)C2)C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL44027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIRBVORWZZIYQQ-UCTOGJPGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
744.8
MW (Da)
3.53
ALogP
7
HBA
6
HBD
202.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.0
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase (BACE) CHEMBL2111390 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase (BACE) | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human beta secretase in MBP-C125 assay. | 14695829 |
| HEK293 | EC50 | = | 1000.0 | nM | 6.0 | Effective concentration evaluated in HEK293 cells | 14695829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695829 | 10.1021/jm0304008 | Beta-secretase (BACE) | 1 |
| 14695829 | 10.1021/jm0304008 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine