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Compound Detail

CHEMBL82394

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C#CCN1N=C(c2ccc(OC)c(OC)c2)C2CCCCC2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82394
Phase Preclinical
Structure Type MOL
InChI Key FRRBVAWAIKCZEF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.69
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O3
MW 326.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 39.81 nM 7.4 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