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Compound Detail

CHEMBL4451253

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

Basic Information

ChEMBL ID CHEMBL4451253
Phase Preclinical
Structure Type MOL
InChI Key FBBVTGIVZAYALR-YWIQKCBGSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
-0.82
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.48
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 1.66

Activity Summary

Ki 10 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL3217380
 Ki 7.13 6.935 73.7 2
Unchecked
CHEMBL612545
 Ki 6.75 5.3333 179.1 6
Beta-glucuronidase
CHEMBL4082
 Ki 5.23 4.86 5870.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase Ki = 73.7 nM 7.13 Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy... 32105467
Unchecked Ki = 179.1 nM 6.75 Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ... 32105467
Beta-glucuronidase Ki = 182.0 nM 6.74 Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy... 32105467
Unchecked Ki = 424.7 nM 6.37 Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ... 32105467
Unchecked Ki = 3660.0 nM 5.44 Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m... 32105467
Beta-glucuronidase Ki = 5870.0 nM 5.23 Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbellife... 32105467
Unchecked Ki = 7450.0 nM 5.13 Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m... 32105467
Beta-glucuronidase Ki = 32230.0 nM 4.49 Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbellife... 32105467
Unchecked Ki = 51760.0 nM 4.29 Inhibition of Ruminococcus gnavus GUS pre-incubated for 5 to 30 mins before 4-me... 32105467
Unchecked Ki = 94570.0 nM 4.02 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 6
32105467 10.1021/acs.jmedchem.9b01918 Beta-glucuronidase 4

Data from ChEMBL 36 via Core Engine