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Compound Detail

CHEMBL4646818

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Oc1ccc([C@H]2Oc3cccc(/C=C/c4cc(O)cc(O)c4)c3[C@@H]2c2cc(O)cc(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646818
Phase Preclinical
Structure Type MOL
InChI Key NMTGHXHJTZSTRS-FAXJXJIXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
5.65
ALogP
6
HBA
5
HBD
110.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22O6
MW 454.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness 1.08

Activity Summary

IC50 1 meas. best 6.3
Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 400.0 nM 6.4 Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate by Dix... 32111435
Unchecked IC50 = 500.0 nM 6.3 Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate by spe... 32111435

Literature References

PubMed DOI Target Context # Activities
32111435 10.1016/j.bmcl.2020.127049 Unchecked 3

Data from ChEMBL 36 via Core Engine