Compound Detail
CHEMBL5082356
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
COc1cc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)ncn1
Basic Information
| ChEMBL ID | CHEMBL5082356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXQXCRMADCRFEB-WOJBJXKFSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
2.00
ALogP
8
HBA
2
HBD
136.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.02 | 7.92 | 9.5 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.72 | 6.72 | 189.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.7 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 9.5 | nM | 8.02 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 34553934 |
| Beta-secretase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of BACE1 in human SNKBE2 cells expressing wild type APP695 assessed a... | 34553934 |
| Beta-secretase 2 | IC50 | = | 189.0 | nM | 6.72 | 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 | 2 |
| 34553934 | 10.1021/acs.jmedchem.1c00935 | Beta-secretase 2 | 1 |
| 34553934 | 10.1021/acs.jmedchem.1c00935 | ADMET | 1 |
| 34553934 | 10.1021/acs.jmedchem.1c00935 | No relevant target | 1 |
| 34553934 | 10.1021/acs.jmedchem.1c00935 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine