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Compound Detail

CHEMBL562255

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COc1ccc(-c2oc3c(CCC(C)(C)OC)c(O)cc(O)c3c(=O)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562255
Phase Preclinical
Structure Type MOL
InChI Key YUCRNUHJPUHOKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.94
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.57
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 C22H24O7
MW 400.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.49

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.68 20930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 20930.0 nM 4.68 Cytotoxicity against human MCF7/ADR cells after 72 hrs by MTT assay 19523827

Literature References

PubMed DOI Target Context # Activities
19523827 10.1016/j.bmcl.2009.05.103 Unchecked 6
19523827 10.1016/j.bmcl.2009.05.103 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine