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Compound Detail

CHEMBL191983

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COc1ccc(CNC2C=CC(O)C(O)C2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191983
Phase Preclinical
Structure Type MOL
InChI Key IUNZPGNXWAPJGY-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
-0.19
ALogP
5
HBA
4
HBD
82.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19NO4
MW 265.31
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.87

Activity Summary

IC50 1 meas. best 4.28
Ki 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.6 4.6 25000.0 1
Unchecked
CHEMBL612545
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 25000.0 nM 4.6 Inhibitory activity against Beta Glucosidase from Almonds 15878273
Unchecked IC50 = 52000.0 nM 4.28 Inhibitory concentration against Beta Glucosidase from Almonds 15878273

Literature References

PubMed DOI Target Context # Activities
15878273 10.1016/j.bmcl.2005.04.023 Unchecked 6
15878273 10.1016/j.bmcl.2005.04.023 Alpha-glucosidase 2
15878273 10.1016/j.bmcl.2005.04.023 Glucoamylase 2
15878273 10.1016/j.bmcl.2005.04.023 Glucoamylase 1 2
15878273 10.1016/j.bmcl.2005.04.023 Beta-glucosidase A 2
15878273 10.1016/j.bmcl.2005.04.023 Exo-1,4-beta-xylosidase xlnD 2

Data from ChEMBL 36 via Core Engine