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Compound Detail

CHEMBL5563159

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CN(CC(F)F)c1cccc([C@@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563159
Phase Preclinical
Structure Type MOL
InChI Key IPPLWZGIZUBWKQ-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
2.99
ALogP
4
HBA
1
HBD
66.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F4N3O2S
MW 419.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

Kd 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal acid glucosylceramidase
CHEMBL2179
 Kd 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal acid glucosylceramidase Kd = 220.0 nM 6.66 Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed... 38932616

Literature References

PubMed DOI Target Context # Activities
38932616 10.1021/acs.jmedchem.4c00702 Lysosomal acid glucosylceramidase 1

Data from ChEMBL 36 via Core Engine