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Compound Detail

CHEMBL501100

QUANOLIRONE I
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Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc([C@H]2C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O2)c(O)c1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501100
Name QUANOLIRONE I
Phase Preclinical
Structure Type MOL
InChI Key WIJGEWVJMHOFER-SYMDADATSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

694.7
MW (Da)
3.40
ALogP
13
HBA
6
HBD
201.7
PSA (Ų)
0.18
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H42O13
MW 694.73
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness 1.46

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1
M109
CHEMBL614073
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of GST-fused HCMV protease expressed in Escherichia coli by scintilla... 9834156
M109 IC50 = 14000.0 nM 4.85 Cytotoxicity against mouse M109 cells by XTT assay 9834156

Literature References

PubMed DOI Target Context # Activities
9834156 10.1021/np980234k Unchecked 1
9834156 10.1021/np980234k M109 1

Data from ChEMBL 36 via Core Engine