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Compound Detail

CHEMBL191507

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OC1C=CC(NCc2ccccc2)C(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191507
Phase Preclinical
Structure Type MOL
InChI Key KBEJCSPRYFMBJJ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
-0.20
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17NO3
MW 235.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.98

Activity Summary

IC50 1 meas. best 4.5
Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 10000.0 nM 5.0 Inhibitory activity against Beta Glucosidase from Almonds 15878273
Unchecked IC50 = 32000.0 nM 4.5 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