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Compound Detail

CHEMBL439920

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C=C(C)COc1cc(C2CNC(=O)C2)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439920
Phase Preclinical
Structure Type MOL
InChI Key KVRMWFVMLVTJIA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
2.25
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19NO3
MW 261.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 24000.0 nM 4.62 Inhibitory activity against phosphodiesterase was determined in vitro using bovi... 2544722

Literature References

PubMed DOI Target Context # Activities
2544722 10.1021/jm00127a009 Phosphodiesterase 1 1
2544722 10.1021/jm00127a009 cGMP-specific 3',5'-cyclic phosphodiesterase 1
2544722 10.1021/jm00127a009 Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine