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Compound Detail

CHEMBL2114148

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CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2114148
Phase Preclinical
Structure Type MOL
InChI Key HQEANUUDGAQVBA-FBIMIBRVSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
0.13
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17NO5
MW 255.27
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.38

Activity Summary

IC50 5 meas. best 5.12
Ki 5 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL2522
 Ki 5.19 5.185 6400.0 2
Beta-galactosidase
CHEMBL4753
 IC50 5.12 5.12 7500.0 1
Beta-galactosidase
CHEMBL4753
 Ki 5.01 5.01 9800.0 1
Beta-galactosidase
CHEMBL2522
 IC50 4.92 4.92 12000.0 2
Beta-galactosidase
CHEMBL3482
 Ki 4.46 4.46 35000.0 1
Beta-galactosidase
CHEMBL1293264
 Ki 4.13 4.13 74000.0 1
Beta-galactosidase
CHEMBL1293264
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-galactosidase Ki = 6400.0 nM 5.19 Inhibition constant against Beta-galactosidase from Jack beans; Mixed (Non compe... 12161128
Beta-galactosidase Ki = 6600.0 nM 5.18 Inhibition constant against beta-Galactosidase from Aspergillus oryzae; Mixed (N... 12161128
Beta-galactosidase IC50 = 7500.0 nM 5.12 Inhibitor concentration against Beta-galactosidase from Aspergillus niger 12161128
Beta-galactosidase Ki = 9800.0 nM 5.01 Inhibition constant (Non competitive) of compound against Beta-galactosidase fro... 12161128
Beta-galactosidase IC50 = 12000.0 nM 4.92 Inhibitor concentration against Beta-galactosidase from Aspergillus oryzae 12161128
Beta-galactosidase IC50 = 12000.0 nM 4.92 Inhibitor concentration of compound against beta-Galactosidase from Jack beans 12161128
Beta-galactosidase Ki = 35000.0 nM 4.46 Inhibition constant against Beta-galactosidase from Bovine liver; Mixed(Competit... 12161128
Beta-galactosidase Ki = 74000.0 nM 4.13 Inhibition constant (Competitive) against Beta-galactosidase from Escherichia co... 12161128
Beta-galactosidase IC50 = 90000.0 nM 4.05 Inhibitor concentration against Beta-galactosidase from was Escherichia coli 12161128

Literature References

PubMed DOI Target Context # Activities
12161128 10.1016/s0960-894x(02)00397-9 Beta-galactosidase 15
12161128 10.1016/s0960-894x(02)00397-9 Unchecked 4
12161128 10.1016/s0960-894x(02)00397-9 Tissue alpha-L-fucosidase 2
12161128 10.1016/s0960-894x(02)00397-9 Alpha-galactosidase A 1

Data from ChEMBL 36 via Core Engine