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Compound Detail

CHEMBL3585874

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CC1CN(C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)CC(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585874
Phase Preclinical
Structure Type MOL
InChI Key YRGXPDDUADZCCU-YSURURNPSA-N
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.60
ALogP
6
HBA
0
HBD
69.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28F2N2O5
MW 426.46
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.1 5.71 800.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1225.0 ng.hr.mL-1 Mus musculus
Cmax 10331.57 nM Mus musculus
Cmax 1567.0 ng/g Mus musculus
T1/2 0.7 hr Mus musculus
T1/2 1.36 hr Mus musculus
Tmax 0.17 hr Mus musculus
Tmax 0.17 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 800.0 nM 6.1 Inhibition of PDE4D (unknown origin) 32255344
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 4840.0 nM 5.32 Inhibition of human recombinant PDE4D3 expressed in baculoviral system using cAM... 25936260

Literature References

PubMed DOI Target Context # Activities
25936260 10.1016/j.bmc.2015.04.027 Plasma 11
25936260 10.1016/j.bmc.2015.04.027 Brain 11
25936260 10.1016/j.bmc.2015.04.027 ADMET 4
25936260 10.1016/j.bmc.2015.04.027 3',5'-cyclic-AMP phosphodiesterase 4D 3
25936260 10.1016/j.bmc.2015.04.027 Mus musculus 2
25936260 10.1016/j.bmc.2015.04.027 3',5'-cyclic-AMP phosphodiesterase 4A 1
25936260 10.1016/j.bmc.2015.04.027 3',5'-cyclic-AMP phosphodiesterase 4B 1
25936260 10.1016/j.bmc.2015.04.027 3',5'-cyclic-AMP phosphodiesterase 4C 1
32255344 10.1021/acs.jmedchem.9b02170 3',5'-cyclic-AMP phosphodiesterase 4D 1

Data from ChEMBL 36 via Core Engine