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Compound Detail

CHEMBL1922581

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CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1922581
Phase Preclinical
Structure Type MOL
InChI Key UPZUHYMBTUUPML-QPSCCSFWSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
0.32
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H29NO4
MW 287.40
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.50

Activity Summary

Ki 8 meas. best 6.52
IC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL2522
 IC50 6.9 6.9 125.0 1
Beta-galactosidase
CHEMBL2522
 Ki 6.52 6.405 300.0 2
Beta-galactosidase
CHEMBL3482
 Ki 6.06 6.06 870.0 2
Unchecked
CHEMBL612545
 Ki 5.55 5.39 2800.0 3
Lysosomal acid glucosylceramidase
CHEMBL2179
 Ki 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-galactosidase IC50 = 125.0 nM 6.9 Inhibition of human lysosomal beta-galactosidase using 4-MU beta-gal as substrat... 26838810
Beta-galactosidase Ki = 300.0 nM 6.52 Inhibition of human beta galactosidase 23363020
Beta-galactosidase Ki = 510.0 nM 6.29 Competitive inhibition of human fibroblast lysosomal beta-galactosidase using 4-... 28600215
Beta-galactosidase Ki = 870.0 nM 6.06 Inhibition of bovine liver beta-galactosidase 26838810
Beta-galactosidase Ki = 873.0 nM 6.06 Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl be... 28600215
Unchecked Ki = 2800.0 nM 5.55 Competitive inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitro... 28600215
Unchecked Ki = 3100.0 nM 5.51 Inhibition of green coffee bean alpha-galactosidase 26838810
Unchecked Ki = 7700.0 nM 5.11 Competitive inhibition of Agrobacterium sp. beta-glucosidase using 4-nitrophenyl... 28600215
Lysosomal acid glucosylceramidase Ki = 83000.0 nM 4.08 Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) u... 28600215

Literature References

PubMed DOI Target Context # Activities
28600215 10.1016/j.bmcl.2017.05.086 Unchecked 4
26838810 10.1016/j.bmcl.2016.01.059 Beta-galactosidase 2
28600215 10.1016/j.bmcl.2017.05.086 Beta-galactosidase 2
22001090 10.1016/j.bmcl.2011.09.067 Beta-galactosidase 1
22001090 10.1016/j.bmcl.2011.09.067 Unchecked 1
23363020 10.1021/jm301557k Beta-galactosidase 1
26838810 10.1016/j.bmcl.2016.01.059 Unchecked 1
28600215 10.1016/j.bmcl.2017.05.086 Lysosomal acid glucosylceramidase 1

Data from ChEMBL 36 via Core Engine