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Compound Detail

CHEMBL4640948

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NC1=N[C@@]2([C@@H]3C[C@H]3C(=O)Nc3ccc(F)cn3)COC[C@H]2CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640948
Phase Preclinical
Structure Type MOL
InChI Key BPFYCHBMLLBUKA-DOKDZLDGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
1.24
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17FN4O2S
MW 336.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 2
CHEMBL2525
 IC50 4.13 4.13 73600.0 1
Beta-secretase 1
CHEMBL4822
 IC50 4.03 4.03 92400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 2 IC50 = 73600.0 nM 4.13 Inhibition of human BACE2 31786008
Beta-secretase 1 IC50 = 92400.0 nM 4.03 Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mc... 31786008

Literature References

PubMed DOI Target Context # Activities
31786008 10.1016/j.bmc.2019.115194 Beta-secretase 1 1
31786008 10.1016/j.bmc.2019.115194 Beta-secretase 2 1
31786008 10.1016/j.bmc.2019.115194 Cathepsin D 1

Data from ChEMBL 36 via Core Engine