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Compound Detail

CHEMBL5568942

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CC(C)NC(=O)c1ccc(OC(F)F)c(OCC2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568942
Phase Preclinical
Structure Type MOL
InChI Key DLTIJXDCEGNJEW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
3.22
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19F2NO3
MW 299.32
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.50

Activity Summary

IC50 8 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 7.51 7.51 31.0 3
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 7.33 7.33 47.0 3
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 6.95 6.95 113.0 1
3',5'-cyclic-AMP phosphodiesterase 4C
CHEMBL291
 IC50 6.79 6.79 164.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 1.2 % Rattus norvegicus
F 5.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 31.0 nM 7.51 Inhibition of PDE4B1 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate in... 38156615
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 31.0 nM 7.51 Inhibition of recombinant human N-terminal GST-tagged PDE4B1 (1 to 736 residues)... 38861808
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 31.0 nM 7.51 Affinity Biochemical interaction: (fluorescence polarisation assay, inhibition o... -
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 47.0 nM 7.33 Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate in... 38156615
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 47.0 nM 7.33 Inhibition of human N-terminal GST-tagged PDE4D7 (2 to 748 residues) expressed i... 38861808
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 47.0 nM 7.33 Affinity Biochemical interaction: (fluorescence polarisation assay, inhibition o... -
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 113.0 nM 6.95 Affinity Biochemical interaction: (fluorescence polarisation assay, inhibition o... -
3',5'-cyclic-AMP phosphodiesterase 4C IC50 = 164.0 nM 6.79 Affinity Biochemical interaction: (fluorescence polarisation assay, inhibition o... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
38156615 10.1021/acs.jmedchem.3c02087 ADMET 1
- 10.6019/CHEMBL5723035 3',5'-cyclic-AMP phosphodiesterase 4C 1
- 10.6019/CHEMBL5723035 3',5'-cyclic-AMP phosphodiesterase 4B 1
- 10.6019/CHEMBL5723035 3',5'-cyclic-AMP phosphodiesterase 4D 1
- 10.6019/CHEMBL5723035 3',5'-cyclic-AMP phosphodiesterase 4A 1
38861808 10.1016/j.ejmech.2024.116576 ADMET 1
38861808 10.1016/j.ejmech.2024.116576 3',5'-cyclic-AMP phosphodiesterase 4B 1
38861808 10.1016/j.ejmech.2024.116576 3',5'-cyclic-AMP phosphodiesterase 4D 1
38156615 10.1021/acs.jmedchem.3c02087 3',5'-cyclic-AMP phosphodiesterase 4D 1
38156615 10.1021/acs.jmedchem.3c02087 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine