Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL482034

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482034
Phase Preclinical
Structure Type MOL
InChI Key LSSNBHGWOAHIQS-LSDHHAIUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
2.72
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H24O8
MW 416.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.40

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 7400.0 nM 5.13 Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... 15679319

Literature References

PubMed DOI Target Context # Activities
15679319 10.1021/np0401765 Cytochrome P450 3A4 1
15679319 10.1021/np0401765 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine