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Compound Detail

CHEMBL4589187

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O=C(O)[C@H]1CNC[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589187
Phase Preclinical
Structure Type MOL
InChI Key SSMLJUWXZFXWSF-VPENINKCSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

161.2
MW (Da)
-1.99
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H11NO4
MW 161.16
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 1.10

Activity Summary

Ki 10 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.44 7.97 3.6 6
Beta-glucuronidase
CHEMBL3217380
 Ki 7.92 7.695 12.0 2
Beta-glucuronidase
CHEMBL4082
 Ki 7.91 7.615 12.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.6 nM 8.44 Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m... 32105467
Unchecked Ki = 3.9 nM 8.41 Inhibition of Ruminococcus gnavus GUS pre-incubated for 5 to 30 mins before 4-me... 32105467
Unchecked Ki = 11.0 nM 7.96 Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ... 32105467
Unchecked Ki = 12.0 nM 7.92 Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m... 32105467
Beta-glucuronidase Ki = 12.0 nM 7.92 Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy... 32105467
Beta-glucuronidase Ki = 12.2 nM 7.91 Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbellife... 32105467
Unchecked Ki = 16.1 nM 7.79 Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ... 32105467
Beta-glucuronidase Ki = 34.0 nM 7.47 Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy... 32105467
Beta-glucuronidase Ki = 48.0 nM 7.32 Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbellife... 32105467
Unchecked Ki = 50.0 nM 7.3 Inhibition of Ruminococcus gnavus GUS pre-incubated for 5 to 30 mins before 4-me... 32105467

Literature References

PubMed DOI Target Context # Activities
32105467 10.1021/acs.jmedchem.9b01918 Unchecked 9
32105467 10.1021/acs.jmedchem.9b01918 Beta-glucuronidase 6

Data from ChEMBL 36 via Core Engine