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Compound Detail

CHEMBL3936271

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CCOC1=CC=C/C(=C\Nc2cc(C)cc(C)c2O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936271
Phase Preclinical
Structure Type MOL
InChI Key MWCUTYXJACUZHF-JLHYYAGUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
3.36
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.66
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 C17H19NO3
MW 285.34
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.04

Activity Summary

IC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 61.0 nM 7.21 Inhibition Assay: Inhibition assay using beta-Secretase activity. -

Data from ChEMBL 36 via Core Engine