Compound Detail
CHEMBL4461994
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COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2
Basic Information
| ChEMBL ID | CHEMBL4461994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTFGNNJIHJZEND-ZLGUVYLKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
4.24
ALogP
7
HBA
2
HBD
98.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.21 | 7.745 | 6.1 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.4 | 6.4 | 401.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 1 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as redu... | 31589043 |
| Beta-secretase 2 | IC50 | = | 401.0 | nM | 6.4 | Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated f... | 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 | Beta-secretase 2 | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine