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Compound Detail

CHEMBL3684925

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CC(F)[C@H]1CNC[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3684925
Phase Preclinical
Structure Type MOL
InChI Key ADGVYUWMIQUOME-UVSCYPECSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

163.2
MW (Da)
-0.71
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H14FNO2
MW 163.19
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.73

Activity Summary

IC50 4 meas. best 8.15
Ki 4 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal acid glucosylceramidase
CHEMBL2179
 Ki 9.05 8.1375 0.9 4
Lysosomal acid glucosylceramidase
CHEMBL2179
 IC50 8.15 7.59 7.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal acid glucosylceramidase Ki = 0.9 nM 9.05 Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability... -
Lysosomal acid glucosylceramidase Ki = 4.0 nM 8.4 Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability... -
Lysosomal acid glucosylceramidase IC50 = 7.0 nM 8.15 Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability... -
Lysosomal acid glucosylceramidase Ki = 16.0 nM 7.8 Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability... -
Lysosomal acid glucosylceramidase IC50 = 17.1 nM 7.77 Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability... -
Lysosomal acid glucosylceramidase IC50 = 38.0 nM 7.42 Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability... -
Lysosomal acid glucosylceramidase Ki = 49.8 nM 7.3 Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability... -
Lysosomal acid glucosylceramidase IC50 = 94.6 nM 7.02 Enzyme Inhibition Assay: The enzyme inhibition assays used monitored the ability... -

Data from ChEMBL 36 via Core Engine