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Compound Detail

CHEMBL4059852

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OCC1(CO)NC[C@H](F)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059852
Phase Preclinical
Structure Type MOL
InChI Key INVYUMYLBJNGAS-CRCLSJGQSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

165.2
MW (Da)
-1.99
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H12FNO3
MW 165.16
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.99

Activity Summary

IC50 2 meas. best 6.74
Ki 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.84 6.84 144.0 1
Unchecked
CHEMBL612545
 IC50 6.74 6.74 184.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 144.0 nM 6.84 Competitive inhibition of almond beta-glucosidase pre-incubated for 1 hr followe... 28751199
Unchecked IC50 = 184.0 nM 6.74 Competitive inhibition of almond beta-glucosidase pre-incubated for 1 hr followe... 28751199

Literature References

PubMed DOI Target Context # Activities
28751199 10.1016/j.bmc.2017.07.026 Unchecked 6
28751199 10.1016/j.bmc.2017.07.026 Alpha-galactosidase 1
28751199 10.1016/j.bmc.2017.07.026 Alpha-mannosidase 1

Data from ChEMBL 36 via Core Engine