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Compound Detail

CHEMBL3359672

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Cc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359672
Phase Preclinical
Structure Type MOL
InChI Key QGRRHVRVRHDODY-MROQNXINSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
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 0.58

Activity Summary

Ki 5 meas. best 10.22
IC50 4 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL1293264
 Ki 10.22 10.22 0.1 1
Beta-galactosidase
CHEMBL3482
 Ki 10.15 10.15 0.1 1
Beta-galactosidase
CHEMBL3308986
 Ki 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 Ki 8.1 7.84 8.0 2
Beta-galactosidase
CHEMBL3308986
 IC50 7.44 7.44 36.0 1
Unchecked
CHEMBL612545
 IC50 7.44 6.48 36.0 2
Beta-galactosidase
CHEMBL3482
 IC50 7.24 7.24 57.6 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 Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitr... 26740154
Beta-galactosidase Ki = 0.07 nM 10.15 Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n... 28844803
Beta-galactosidase Ki = 8.0 nM 8.1 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 25295392
Unchecked Ki = 8.0 nM 8.1 Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... 28844803
Unchecked Ki = 26.0 nM 7.58 Inhibition of sweet almond beta-glucosidase assessed as enzyme mediated hydrolys... 27298003
Beta-galactosidase IC50 = 36.0 nM 7.44 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 = 57.6 nM 7.24 Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto... 28844803
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of sweet almond beta-glucosidase assessed as enzymatic hydrolysis of ... 27298003

Literature References

PubMed DOI Target Context # Activities
27298003 10.1016/j.bmc.2016.04.069 Unchecked 4
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
26740154 10.1016/j.bmc.2015.12.034 Beta-galactosidase 1

Data from ChEMBL 36 via Core Engine