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Compound Detail

CHEMBL208382

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CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208382
Phase Preclinical
Structure Type MOL
InChI Key KNVLHSLMSJUURQ-UHFFFAOYSA-N
4
Targets
15
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

644.8
MW (Da)
7.13
ALogP
6
HBA
0
HBD
101.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H33FN2O5S2
MW 644.79
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.10

Activity Summary

IC50 15 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 9.3 7.5767 0.5 6
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 9.15 8.68 0.7 3
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 8.74 8.4 1.8 3
3',5'-cyclic-AMP phosphodiesterase 4C
CHEMBL291
 IC50 8.12 7.7767 7.5 3

Pharmacokinetic Data

Parameter Value Units Species
Cmax 2700.0 nM Rattus norvegicus
Cmax 900.0 nM Saimiri sciureus
F 67.0 % Rattus norvegicus
F 98.0 % Saimiri sciureus
T1/2 2.0 hr Rattus norvegicus
T1/2 7.0 hr Saimiri sciureus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.5 nM 9.3 Inhibition of human GST-PDE4B 16516471
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.6 nM 9.22 Inhibition of human GST-PDE4B 16516471
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 0.7 nM 9.15 Inhibition of human GST-PDE4D 16516471
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 1.8 nM 8.74 Inhibition of human GST-PDE4A 16516471
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 1.8 nM 8.74 Inhibition of human GST-PDE4D 16516471
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 2.3 nM 8.64 Inhibition of human GST-PDE4A 16516471
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 5.8 nM 8.24 Inhibition of human GST-PDE4B 16516471
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 7.0 nM 8.15 Inhibition of human GST-PDE4D 16516471
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 7.5 nM 8.12 Inhibition of human GST-PDE4C 16516471
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 12.0 nM 7.92 Inhibition of human GST-PDE4C 16516471
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 15.0 nM 7.82 Inhibition of human GST-PDE4A 16516471
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 51.0 nM 7.29 Inhibition of human GST-PDE4C 16516471
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 250.0 nM 6.6 Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated h... 16516471
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 560.0 nM 6.25 Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated h... 16516471
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 1400.0 nM 5.85 Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated h... 16516471

Literature References

PubMed DOI Target Context # Activities
16516471 10.1016/j.bmcl.2006.02.043 3',5'-cyclic-AMP phosphodiesterase 4B 6
16516471 10.1016/j.bmcl.2006.02.043 3',5'-cyclic-AMP phosphodiesterase 4A 3
16516471 10.1016/j.bmcl.2006.02.043 3',5'-cyclic-AMP phosphodiesterase 4C 3
16516471 10.1016/j.bmcl.2006.02.043 3',5'-cyclic-AMP phosphodiesterase 4D 3
16516471 10.1016/j.bmcl.2006.02.043 Rattus norvegicus 3
16516471 10.1016/j.bmcl.2006.02.043 Squirrel monkey 3
16516471 10.1016/j.bmcl.2006.02.043 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine