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Compound Detail

CHEMBL2164232

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CCCCCCCCCO[C@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164232
Phase Preclinical
Structure Type MOL
InChI Key ZFQRRHXIFUJNNT-NNFXLSMMSA-N
Parent Compound CHEMBL2219897
Active Moiety CHEMBL2219897
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
-0.09
ALogP
6
HBA
5
HBD
116.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H32ClNO5
MW 341.88
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.97

Activity Summary

IC50 4 meas. best 6.92
Ki 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal acid glucosylceramidase
CHEMBL2179
 IC50 6.92 6.635 120.0 4
Lysosomal acid glucosylceramidase
CHEMBL2179
 Ki 6.89 6.89 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal acid glucosylceramidase IC50 = 120.0 nM 6.92 Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... 22512696
Lysosomal acid glucosylceramidase IC50 = 120.0 nM 6.92 Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... 22512696
Lysosomal acid glucosylceramidase Ki = 130.0 nM 6.89 Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-g... 22512696
Lysosomal acid glucosylceramidase Ki = 130.0 nM 6.89 Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-g... 22512696
Lysosomal acid glucosylceramidase IC50 = 450.0 nM 6.35 Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... 22512696
Lysosomal acid glucosylceramidase IC50 = 450.0 nM 6.35 Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... 22512696

Literature References

PubMed DOI Target Context # Activities
22512696 10.1021/jm300342q Lysosomal acid glucosylceramidase 8
22512696 10.1021/jm300342q Unchecked 5
22512696 10.1021/jm300342q Beta-galactosidase 2
22512696 10.1021/jm300342q Alpha-galactosidase A 1
22512696 10.1021/jm300342q Lysosomal alpha-glucosidase 1
22512696 10.1021/jm300342q Alpha-galactosidase 1
22512696 10.1021/jm300342q Non-lysosomal glucosylceramidase 1

Data from ChEMBL 36 via Core Engine