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Compound Detail

CHEMBL4647105

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CC(C)C1=CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647105
Phase Preclinical
Structure Type MOL
InChI Key ALNCCRQWKSHBLG-LNKGRISISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
4.39
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H28O3
MW 316.44
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.43

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2800.0 nM 5.55 Inhibition of human PDE4D catalytic domain (86 to 413 residues) expressed in Esc... 32100544

Literature References

PubMed DOI Target Context # Activities
32100544 10.1021/acs.jnatprod.9b01269 3',5'-cyclic-AMP phosphodiesterase 4D 1

Data from ChEMBL 36 via Core Engine