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Compound Detail

CHEMBL85454

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COc1cc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85454
Phase Preclinical
Structure Type MOL
InChI Key WDMINEFVSXLMJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.27
ALogP
6
HBA
0
HBD
69.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O5
MW 438.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 7.6 7.6 25.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 25.12 nM 7.6 Inhibitory concentration against phosphodiesterase 4 (PDE4) in cytosol of human ... 12036360

Literature References

PubMed DOI Target Context # Activities
12036360 10.1021/jm0110340 Phosphodiesterase 4 1
12036360 10.1021/jm0110340 Mus musculus 1

Data from ChEMBL 36 via Core Engine