Compound Detail
CHEMBL4471141
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C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C#N)C[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4471141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFDRQUYOOKQSFL-GDIGMMSISA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.9
MW (Da)
3.82
ALogP
6
HBA
2
HBD
104.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.72 | 8.035 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 1 | IC50 | = | 45.0 | nM | 7.35 | 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 | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine