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Compound Detail

CHEMBL4872870

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OB1OCc2cc(Oc3ccc4cc(C(F)(F)F)ccc4n3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872870
Phase Preclinical
Structure Type MOL
InChI Key KGZSJRMZCOFGIJ-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

345.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11BF3NO3
MW 345.08

Activity Summary

IC50 12 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 9.38 9.38 0.4 2
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 4.46 4.46 34700.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 4.24 4.24 58000.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 4.19 4.19 64700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.42 nM 9.38 Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3... 33482600
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.42 nM 9.38 Inhibition of human PDE4 catalytic domain expressed in Escherichia coli 34875836
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 34700.0 nM 4.46 Inhibition of PDE7A (unknown origin) 33482600
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 58000.0 nM 4.24 Inhibition of PDE1B (unknown origin) 33482600
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 64700.0 nM 4.19 Inhibition of PDE1A (unknown origin) 33482600

Literature References

PubMed DOI Target Context # Activities
33482600 10.1016/j.ejmech.2021.113171 ADMET 15
33482600 10.1016/j.ejmech.2021.113171 Unchecked 9
33482600 10.1016/j.ejmech.2021.113171 Mus musculus 4
33482600 10.1016/j.ejmech.2021.113171 3',5'-cyclic-AMP phosphodiesterase 4B 2
33482600 10.1016/j.ejmech.2021.113171 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
33482600 10.1016/j.ejmech.2021.113171 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
33482600 10.1016/j.ejmech.2021.113171 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 1
33482600 10.1016/j.ejmech.2021.113171 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
33482600 10.1016/j.ejmech.2021.113171 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
33482600 10.1016/j.ejmech.2021.113171 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1
33482600 10.1016/j.ejmech.2021.113171 cGMP-specific 3',5'-cyclic phosphodiesterase 1
33482600 10.1016/j.ejmech.2021.113171 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
33482600 10.1016/j.ejmech.2021.113171 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
34875836 10.1021/acs.jmedchem.1c01691 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine