Compound Detail
CHEMBL4164046
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C[C@]1(c2cc(NC(=O)c3cnc(NCC(F)(F)F)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4164046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPVBNXPAEVLLBW-IAGOWNOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.4
MW (Da)
3.38
ALogP
7
HBA
3
HBD
114.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assess... | 29809004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29809004 | 10.1021/acs.jmedchem.8b00304 | Beta-secretase 1 | 2 |
| 29809004 | 10.1021/acs.jmedchem.8b00304 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine