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Compound Detail

CHEMBL3359671

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Cc1cccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359671
Phase Preclinical
Structure Type MOL
InChI Key YCCNZNZQZKBAOG-MROQNXINSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
-1.06
ALogP
5
HBA
5
HBD
105.3
PSA (Ų)
0.49
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 C14H20N2O4
MW 280.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.42

Activity Summary

Ki 4 meas. best 9.96
IC50 3 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL3482
 Ki 9.96 9.96 0.1 1
Beta-galactosidase
CHEMBL3482
 IC50 7.79 7.79 16.2 1
Beta-galactosidase
CHEMBL3308986
 Ki 7.53 7.53 29.4 1
Unchecked
CHEMBL612545
 Ki 7.53 7.53 29.4 1
Unchecked
CHEMBL612545
 IC50 6.88 6.085 131.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-galactosidase Ki = 0.11 nM 9.96 Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n... 28844803
Beta-galactosidase IC50 = 16.2 nM 7.79 Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto... 28844803
Beta-galactosidase Ki = 29.4 nM 7.53 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 25295392
Unchecked Ki = 29.4 nM 7.53 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 28844803
Unchecked IC50 = 131.0 nM 6.88 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 28844803
Unchecked IC50 = 5100.0 nM 5.29 Inhibition of sweet almond beta-glucosidase assessed as enzymatic hydrolysis of ... 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
27298003 10.1016/j.bmc.2016.04.069 Unchecked 2
25295392 10.1021/jm501111y Beta-galactosidase 1

Data from ChEMBL 36 via Core Engine