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Compound Detail

CHEMBL314772

DEOXYFUCONOJIRIMYCIN
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C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314772
Name DEOXYFUCONOJIRIMYCIN
Phase Preclinical
Structure Type MOL
InChI Key VYOCYWDJTQRZLC-KCDKBNATSA-N
4
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

147.2
MW (Da)
-1.94
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H13NO3
MW 147.17
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 1.98

Activity Summary

Ki 11 meas. best 8.77
IC50 7 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tissue alpha-L-fucosidase
CHEMBL3545
 Ki 8.77 8.6033 1.7 3
Tissue alpha-L-fucosidase
CHEMBL3545
 IC50 8.3 7.63 5.0 2
Tissue alpha-L-fucosidase
CHEMBL4176
 Ki 8.21 7.8257 6.2 7
Plasma alpha-L-fucosidase
CHEMBL2271
 Ki 8.01 8.01 9.8 1
Tissue alpha-L-fucosidase
CHEMBL4176
 IC50 6.85 6.6967 140.0 3
Tissue alpha-L-fucosidase
CHEMBL2710
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tissue alpha-L-fucosidase Ki = 1.7 nM 8.77 Ki value against bovine alpha-L-fucosidase 15771446
Tissue alpha-L-fucosidase Ki = 3.0 nM 8.52 Inhibition of bovine alpha-L-fucosidase 16376079
Tissue alpha-L-fucosidase Ki = 3.0 nM 8.52 Inhibition of bovine kidney alpha-L-fucosidase by para-nitrophenolate release as... 19875298
Tissue alpha-L-fucosidase IC50 = 5.0 nM 8.3 Inhibition of bovine alpha-L-fucosidase 16376079
Tissue alpha-L-fucosidase Ki = 6.2 nM 8.21 Compound was tested for inhibitory activity (competitive) against alpha-L-fucosi... -
Tissue alpha-L-fucosidase Ki = 6.2 nM 8.21 Inhibitory activity against alpha-L-fucosidase in bovine epididymis; Competitive... 9873715
Tissue alpha-L-fucosidase Ki = 6.2 nM 8.21 Tested for inhibitory activity against alpha-L-fucosidase from bovine epididymus... -
Plasma alpha-L-fucosidase Ki = 9.8 nM 8.01 Tested for inhibitory activity against alpha-L-fucosidase from solubilised human... -
Tissue alpha-L-fucosidase Ki = 10.0 nM 8.0 Inhibition of human liver alpha-L-fucosidase 16481162
Tissue alpha-L-fucosidase Ki = 29.0 nM 7.54 Inhibition constant against Alpha-Fucosidase -
Tissue alpha-L-fucosidase Ki = 31.0 nM 7.51 Binding affinity against alpha-L-fucosidase in bovine kidney was determined 12270152
Tissue alpha-L-fucosidase Ki = 80.0 nM 7.1 Inhibitory activity measured against alpha-L-fucosidase of bovine epididymis by ... 9651160
Tissue alpha-L-fucosidase IC50 = 110.0 nM 6.96 Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release... 24026016
Tissue alpha-L-fucosidase IC50 = 140.0 nM 6.85 Inhibition of placental alpha-L-fucosidase (unknown origin) 35072486
Tissue alpha-L-fucosidase IC50 = 140.0 nM 6.85 Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha... 24026016
Tissue alpha-L-fucosidase IC50 = 340.0 nM 6.47 Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of releas... 24026016
Tissue alpha-L-fucosidase IC50 = 410.0 nM 6.39 Inhibition of bovine kidney alpha-L-fucosidase 12270152

Literature References

PubMed DOI Target Context # Activities
24026016 10.1016/j.bmc.2013.08.028 Unchecked 5
24026016 10.1016/j.bmc.2013.08.028 Tissue alpha-L-fucosidase 3
12270152 10.1016/s0960-894x(02)00627-3 Tissue alpha-L-fucosidase 2
- 10.1016/S0960-894X(01)80711-3 Tissue alpha-L-fucosidase 2
- 10.1016/S0960-894X(01)80711-3 Unchecked 2
16376079 10.1016/j.bmcl.2005.11.100 Tissue alpha-L-fucosidase 2
- 10.1016/S0960-894X(01)80711-3 Alpha-galactosidase A 1
35072486 10.1021/acs.jmedchem.1c01673 Tissue alpha-L-fucosidase 1
24026016 10.1016/j.bmc.2013.08.028 Alpha-galactosidase 1
24026016 10.1016/j.bmc.2013.08.028 Beta-galactosidase 1
19875298 10.1016/j.bmc.2009.10.010 Unchecked 1
19875298 10.1016/j.bmc.2009.10.010 Tissue alpha-L-fucosidase 1
16481162 10.1016/j.bmcl.2006.01.095 Tissue alpha-L-fucosidase 1
15771446 10.1021/jm0495881 Tissue alpha-L-fucosidase 1
- 10.1016/S0960-894X(97)00189-3 Unchecked 1
- 10.1016/S0960-894X(01)80711-3 Plasma alpha-L-fucosidase 1
- 10.1016/S0960-894X(00)80649-6 Tissue alpha-L-fucosidase 1
12270152 10.1016/s0960-894x(02)00627-3 Beta-galactosidase 1
9873715 10.1016/s0960-894x(98)00596-4 Tissue alpha-L-fucosidase 1
- 10.1016/0960-894X(95)00377-6 Tissue alpha-L-fucosidase 1

Data from ChEMBL 36 via Core Engine