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Compound Detail

CHEMBL191685

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OC1C=CC(NCc2ccc(Cl)cc2)C(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191685
Phase Preclinical
Structure Type MOL
InChI Key QDELIXGSGNQTDF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

269.7
MW (Da)
0.45
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.60
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 C13H16ClNO3
MW 269.73
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.63

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35000.0 nM 4.46 Inhibitory concentration against Beta Glucosidase from Almonds 15878273

Literature References

PubMed DOI Target Context # Activities
15878273 10.1016/j.bmcl.2005.04.023 Unchecked 5
15878273 10.1016/j.bmcl.2005.04.023 Beta-glucosidase A 3
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 Exo-1,4-beta-xylosidase xlnD 2

Data from ChEMBL 36 via Core Engine