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Compound Detail

CHEMBL3359677

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OC[C@H]1N/C(=N\CCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359677
Phase Preclinical
Structure Type MOL
InChI Key IBWPCRZCROGJCY-ZOBORPQBSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
-0.94
ALogP
5
HBA
5
HBD
105.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N2O4
MW 294.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.82

Activity Summary

IC50 4 meas. best 7.66
Ki 4 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL3482
 Ki 10.22 10.22 0.1 1
Beta-galactosidase
CHEMBL3308986
 Ki 8.07 8.07 8.6 1
Unchecked
CHEMBL612545
 Ki 8.07 6.31 8.6 2
Beta-galactosidase
CHEMBL3308986
 IC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 IC50 7.44 6.665 36.0 2
Beta-galactosidase
CHEMBL3482
 IC50 7.38 7.38 41.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-galactosidase Ki = 0.06 nM 10.22 Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n... 28844803
Beta-galactosidase Ki = 8.6 nM 8.07 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 25295392
Unchecked Ki = 8.6 nM 8.07 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 28844803
Beta-galactosidase IC50 = 22.0 nM 7.66 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 25295392
Unchecked IC50 = 36.0 nM 7.44 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 28844803
Beta-galactosidase IC50 = 41.3 nM 7.38 Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto... 28844803
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of sweet almond beta-glucosidase assessed as enzymatic hydrolysis of ... 27298003
Unchecked Ki = 28100.0 nM 4.55 Inhibition of sweet almond beta-glucosidase assessed as enzyme mediated hydrolys... 27298003

Literature References

PubMed DOI Target Context # Activities
28844803 10.1016/j.bmc.2017.07.020 Beta-galactosidase 4
28844803 10.1016/j.bmc.2017.07.020 Unchecked 4
25295392 10.1021/jm501111y Beta-galactosidase 2
27298003 10.1016/j.bmc.2016.04.069 Unchecked 2

Data from ChEMBL 36 via Core Engine