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Compound Detail

CHEMBL84299

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COc1ccc(CN2N=C(c3ccc(OC)c(OC)c3)C3CCCCC3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84299
Phase Preclinical
Structure Type MOL
InChI Key KBHCNHZXGQOFAJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.27
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O4
MW 408.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 6.31 nM 8.2 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