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Compound Detail

CHEMBL464374

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COc1ccc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464374
Phase Preclinical
Structure Type MOL
InChI Key UVPCDEDIFJYIPT-OXJNMPFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.85
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H26O6
MW 374.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.40

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.89 5.89 1290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 1290.0 nM 5.89 Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in E... 38489246

Literature References

PubMed DOI Target Context # Activities
8350090 10.1021/np50096a013 HUVEC 30
38489246 10.1021/acs.jmedchem.3c02424 3',5'-cyclic-AMP phosphodiesterase 4D 3

Data from ChEMBL 36 via Core Engine