Compound Detail
CHEMBL3634127
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C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@]1(F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3634127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIPPQVKFNKABNR-CVEARBPZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.8
MW (Da)
3.35
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.5 | 6.495 | 316.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 316.0 | nM | 6.5 | Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/... | 26378740 |
| Beta-secretase 1 | IC50 | = | 324.0 | nM | 6.49 | Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 asse... | 26378740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26378740 | 10.1021/acs.jmedchem.5b01101 | ADMET | 3 |
| 26378740 | 10.1021/acs.jmedchem.5b01101 | No relevant target | 2 |
| 26378740 | 10.1021/acs.jmedchem.5b01101 | Beta-secretase 1 | 2 |
Data from ChEMBL 36 via Core Engine