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Compound Detail

CHEMBL455365

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COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455365
Phase Preclinical
Structure Type MOL
InChI Key ZDVZKBOFCHOPLM-SUNYJGFJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.04
ALogP
8
HBA
4
HBD
117.8
PSA (Ų)
0.54
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 C22H28O8
MW 420.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.69

Activity Summary

IC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
XF498
CHEMBL613533
 IC50 5.15 5.15 7140.0 1
BV-2
CHEMBL614781
 IC50 4.16 4.16 69140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
XF498 IC50 = 7140.0 nM 5.15 Anticancer activity against human XF498 cells by SRB assay 21420296
BV-2 IC50 = 69140.0 nM 4.16 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of lipopolys... 21420296

Literature References

PubMed DOI Target Context # Activities
14510595 10.1021/np0301543 Aldo-keto reductase family 1 member B1 2
21420296 10.1016/j.bmcl.2011.02.104 BV-2 1
21420296 10.1016/j.bmcl.2011.02.104 A549 1
21420296 10.1016/j.bmcl.2011.02.104 SK-MEL-2 1
21420296 10.1016/j.bmcl.2011.02.104 XF498 1
21420296 10.1016/j.bmcl.2011.02.104 SK-OV-3 1
21627109 10.1021/np2001896 PC-12 1

Data from ChEMBL 36 via Core Engine