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Compound Detail

CHEMBL198432

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COc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198432
Phase Preclinical
Structure Type MOL
InChI Key ZJXFGGIJHFLWBE-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
4.90
ALogP
3
HBA
0
HBD
35.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2O
MW 326.40
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.42

Activity Summary

IC50 10 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 8.82 8.82 1.5 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 8.64 8.64 2.3 2
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 8.6 8.6 2.5 2
3',5'-cyclic-AMP phosphodiesterase 4C
CHEMBL291
 IC50 8.48 8.48 3.3 2
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.08 8.08 8.3 1
Blood
CHEMBL613416
 IC50 5.08 5.08 8300.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 200.0 nM Mustela putorius furo

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 1.5 nM 8.82 Inhibitory activity against PDE4A 16168647
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 1.5 nM 8.82 Inhibition of human PDE4A 20709547
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 2.3 nM 8.64 Inhibitory activity against PDE4B 16168647
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 2.3 nM 8.64 Inhibition of human PDE4B 20709547
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2.5 nM 8.6 Inhibitory activity against PDE4D 16168647
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2.5 nM 8.6 Inhibition of human PDE4D 20709547
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 3.3 nM 8.48 Inhibitory activity against PDE4C 16168647
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 3.3 nM 8.48 Inhibition of human PDE4C 20709547
Phosphodiesterase 4 IC50 = 8.3 nM 8.08 Inhibition of LPS-induced TNFalpha production in human whole blood 16168647
Blood IC50 = 8300.0 nM 5.08 Inhibition of TNFalpha release in human whole blood 18686943

Literature References

PubMed DOI Target Context # Activities
16168647 10.1016/j.bmcl.2005.08.036 Phosphodiesterase 4 3
16168647 10.1016/j.bmcl.2005.08.036 Ovis aries 2
16168647 10.1016/j.bmcl.2005.08.036 3',5'-cyclic-AMP phosphodiesterase 4A 1
16168647 10.1016/j.bmcl.2005.08.036 3',5'-cyclic-AMP phosphodiesterase 4B 1
16168647 10.1016/j.bmcl.2005.08.036 3',5'-cyclic-AMP phosphodiesterase 4C 1
16168647 10.1016/j.bmcl.2005.08.036 3',5'-cyclic-AMP phosphodiesterase 4D 1
16168647 10.1016/j.bmcl.2005.08.036 Cavia porcellus 1
16168647 10.1016/j.bmcl.2005.08.036 Mustela putorius furo 1
18686943 10.1021/jm800582j Blood 1
18686943 10.1021/jm800582j Mustela putorius furo 1
20709547 10.1016/j.bmcl.2010.07.076 3',5'-cyclic-AMP phosphodiesterase 4A 1
20709547 10.1016/j.bmcl.2010.07.076 3',5'-cyclic-AMP phosphodiesterase 4B 1
20709547 10.1016/j.bmcl.2010.07.076 3',5'-cyclic-AMP phosphodiesterase 4C 1
20709547 10.1016/j.bmcl.2010.07.076 3',5'-cyclic-AMP phosphodiesterase 4D 1
20709547 10.1016/j.bmcl.2010.07.076 Unchecked 1

Data from ChEMBL 36 via Core Engine