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Compound Detail

CHEMBL1093373

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CCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093373
Phase Preclinical
Structure Type MOL
InChI Key KYNKUCPVXWTAAI-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names

Molecular Properties

299.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14BNO5
MW 299.09

Activity Summary

IC50 7 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 7.33 7.33 47.0 1
Unchecked
CHEMBL612545
 IC50 7.33 7.33 47.0 1
THP-1
CHEMBL614245
 IC50 7.0 6.748 100.0 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 14500.0 ng.hr.mL-1 Mus musculus
AUC 1660.0 ng.hr.mL-1 Mus musculus
Cmax 42462.14 nM Mus musculus
Cmax 14677.86 nM Mus musculus
Cmax 41793.44 nM Mus musculus
F 97.8 % Mus musculus
F 10.8 % Mus musculus
F 100.0 % Mus musculus
T1/2 1.03 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 47.0 nM 7.33 Inhibition of PDE4 20188549
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 47.0 nM 7.33 Inhibition of human PDE4 catalytic domain expressed in Escherichia coli 34875836
THP-1 IC50 = 100.0 nM 7.0 Antiinflammatory activity in human THP1 cells assessed as inhibition of IL2 rele... 20188549
THP-1 IC50 = 100.0 nM 7.0 Antiinflammatory activity in human THP1 cells assessed as inhibition of IFN-gamm... 20188549
THP-1 IC50 = 200.0 nM 6.7 Antiinflammatory activity in human THP1 cells assessed as inhibition of TNFalpha... 20188549
THP-1 IC50 = 200.0 nM 6.7 Antiinflammatory activity in human THP1 cells assessed as inhibition of IL5 rele... 20188549
THP-1 IC50 = 460.0 nM 6.34 Antiinflammatory activity in human THP1 cells assessed as inhibition of IL10 rel... 20188549

Literature References

PubMed DOI Target Context # Activities
20188549 10.1016/j.bmcl.2010.02.010 Mus musculus 12
20188549 10.1016/j.bmcl.2010.02.010 THP-1 5
20188549 10.1016/j.bmcl.2010.02.010 No relevant target 2
20188549 10.1016/j.bmcl.2010.02.010 Plasma 2
20188549 10.1016/j.bmcl.2010.02.010 Unchecked 1
34875836 10.1021/acs.jmedchem.1c01691 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine