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Compound Detail

CHEMBL479314

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COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479314
Phase Preclinical
Structure Type MOL
InChI Key VUNCHONBJWJYID-DLBZAZTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.31
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H30O8
MW 446.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.01

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 14900.0 nM 4.83 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