Compound Detail
CHEMBL5093088
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#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)CC43)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL5093088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPUJINDWAGRAHN-NKDCDXMNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
2.70
ALogP
8
HBA
2
HBD
111.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.73 | 7.73 | 18.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 34553934 |
| Beta-secretase 2 | IC50 | = | 18.6 | nM | 7.73 | Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu... | 34553934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34553934 | 10.1021/acs.jmedchem.1c00935 | Beta-secretase 1 | 1 |
| 34553934 | 10.1021/acs.jmedchem.1c00935 | Beta-secretase 2 | 1 |
Data from ChEMBL 36 via Core Engine