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Compound Detail

CHEMBL3978563

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COc1cc(C(=O)O[C@@H](c2ccc3c(c2)OCO3)[C@H](C)C(C)=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3978563
Phase Preclinical
Structure Type MOL
InChI Key RDGSTQATNIUZGD-NSPYISDASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.25
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O7
MW 372.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.78

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.72 5.72 1907.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1907.0 nM 5.72 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 27214307

Literature References

PubMed DOI Target Context # Activities
27214307 10.1021/acs.jnatprod.5b00988 Molecular identity unknown 9
27214307 10.1021/acs.jnatprod.5b00988 PC-3 8
27214307 10.1021/acs.jnatprod.5b00988 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine