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Compound Detail

CHEMBL571196

(+)-DENUDATIN B
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C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571196
Name (+)-DENUDATIN B
Phase Preclinical
Structure Type MOL
InChI Key VDYACOATPFOZIO-OBVPDXSSSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.77
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.73
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 C21H24O5
MW 356.42
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.22

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 6.7 199.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.23 4.175 58300.0 2
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.05 4.05 88600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 199.0 nM 6.7 Inhibition of potato LOX-5 assessed as inhibition of hydroperoxide production af... 19880317
NON-PROTEIN TARGET IC50 = 58300.0 nM 4.23 Antiplatelet activity in rabbit platelets assessed as inhibition of arachidonic ... 19880317
NON-PROTEIN TARGET IC50 = 75600.0 nM 4.12 Antiplatelet activity in rabbit platelets assessed as inhibition of platelet act... 19880317
Prostaglandin G/H synthase 1 IC50 = 88600.0 nM 4.05 Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2... 19880317

Literature References

PubMed DOI Target Context # Activities
19880317 10.1016/j.bmcl.2009.10.069 NON-PROTEIN TARGET 3
19880317 10.1016/j.bmcl.2009.10.069 Unchecked 2
19880317 10.1016/j.bmcl.2009.10.069 Prostaglandin G/H synthase 1 1
19880317 10.1016/j.bmcl.2009.10.069 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine