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Compound Detail

CHEMBL469917

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COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469917
Phase Preclinical
Structure Type MOL
InChI Key XMLWGUKRPGLJGA-CABCVRRESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.70
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.70
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 C21H24O7
MW 388.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.50

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 1100.0 nM 5.96 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