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Compound Detail

CHEMBL3113930

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O=C(CCCc1ccccc1)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3113930
Phase Preclinical
Structure Type MOL
InChI Key CQKWNVYRCGKDPM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

550.4
MW (Da)
7.63
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27Cl2F2NO4
MW 550.43
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.87 8.87 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 1.34 nM 8.87 Inhibition of PDE4 isolated from human U937 cells assessed as reduction in cAMP ... 24400806

Literature References

PubMed DOI Target Context # Activities
24400806 10.1021/jm401549m Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine