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Compound Detail

CHEMBL3287407

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COc1cc2c(c(O)c1C)C(=O)[C@@]1(O)c3cccc(OC)c3OC[C@@H]1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287407
Phase Preclinical
Structure Type MOL
InChI Key BUFFAZGOMINRQK-IFXJQAMLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.94
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.85
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 C19H18O7
MW 358.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.98

Activity Summary

IC50 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 4.21 4.21 62210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 62210.0 nM 4.21 Inhibition of BACE1 (unknown origin) 24835197

Literature References

PubMed DOI Target Context # Activities
24835197 10.1016/j.bmcl.2014.04.060 Beta-secretase 1 2

Data from ChEMBL 36 via Core Engine