Compound Detail
CHEMBL5074678
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C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OCCO4)ccc2F)N=C1N
Basic Information
| ChEMBL ID | CHEMBL5074678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBCUELYFGMRTJD-FGZHOGPDSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
2.36
ALogP
8
HBA
2
HBD
133.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.64 | 8.58 | 2.3 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.3 | 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 | = | 2.3 | nM | 8.64 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 34553934 |
| Beta-secretase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of BACE1 in human SNKBE2 cells expressing wild type APP695 assessed a... | 34553934 |
| Beta-secretase 2 | IC50 | = | 340.0 | nM | 6.47 | 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 | ADMET | 2 |
| 34553934 | 10.1021/acs.jmedchem.1c00935 | Beta-secretase 2 | 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