Compound Detail
CHEMBL4456863
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COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2
Basic Information
| ChEMBL ID | CHEMBL4456863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYUOULLGMKCVMR-CWFSZBLJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
3.95
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.68 | 8.68 | 2.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as redu... | 31589043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31589043 | 10.1021/acs.jmedchem.9b01034 | ADMET | 5 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 1 | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cathepsin D | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | No relevant target | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 2 | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine