Compound Detail
CHEMBL4443976
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
C/C(=C\CC/C(C)=C/Cc1cc(C(=O)O)ccc1O)CC/C=C(\C)CC/C=C(\C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4443976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVFKKNBENQFRKJ-RSNZTBBNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
6.84
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK-Quencher substrate incu... | 31244141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31244141 | 10.1021/acs.jnatprod.8b01092 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine