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Compound Detail

CHEMBL430831

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430831
Phase Preclinical
Structure Type MOL
InChI Key VKQDIKWPKDHRJH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
5.15
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28F2N2O3
MW 418.48
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 1.585 nM 8.8 Inhibition of phosphodiesterase 4 (PDE4) in human neutrophils 11472206

Literature References

PubMed DOI Target Context # Activities
11472206 10.1021/jm010838c Phosphodiesterase 4 1
11472206 10.1021/jm010838c Phosphodiesterase 3 1

Data from ChEMBL 36 via Core Engine