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Compound Detail

CHEMBL4441158

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CCCN1C[C@@H](O)[C@H](O)[C@@H](C(=O)O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441158
Phase Preclinical
Structure Type MOL
InChI Key RNWXBQBXRPVHBZ-XLPZGREQSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
-0.87
ALogP
4
HBA
3
HBD
81.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H17NO4
MW 203.24
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.09

Activity Summary

Ki 10 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.26 4.6583 5450.0 6
Beta-glucuronidase
CHEMBL3217380
 Ki 4.38 4.305 41340.0 2
Beta-glucuronidase
CHEMBL4082
 Ki 4.21 4.21 61220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5450.0 nM 5.26 Inhibition of Ruminococcus gnavus GUS pre-incubated for 5 to 30 mins before 4-me... 32105467
Unchecked Ki = 15480.0 nM 4.81 Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m... 32105467
Unchecked Ki = 17590.0 nM 4.75 Inhibition of Ruminococcus gnavus GUS pre-incubated for 5 to 30 mins before 4-me... 32105467
Unchecked Ki = 37330.0 nM 4.43 Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ... 32105467
Unchecked Ki = 38710.0 nM 4.41 Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m... 32105467
Beta-glucuronidase Ki = 41340.0 nM 4.38 Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy... 32105467
Unchecked Ki = 51770.0 nM 4.29 Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ... 32105467
Beta-glucuronidase Ki = 59210.0 nM 4.23 Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy... 32105467
Beta-glucuronidase Ki = 61220.0 nM 4.21 Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbellife... 32105467

Literature References

PubMed DOI Target Context # Activities
32105467 10.1021/acs.jmedchem.9b01918 Unchecked 8
32105467 10.1021/acs.jmedchem.9b01918 Beta-glucuronidase 4

Data from ChEMBL 36 via Core Engine