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Compound Detail

CHEMBL4207258

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CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207258
Phase Preclinical
Structure Type MOL
InChI Key NOLCRMFUYMSPID-LPYMAVHISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
0.86
ALogP
10
HBA
2
HBD
132.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O5
MW 442.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 4.93 4.93 11700.0 1
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 4.51 4.51 31100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 11700.0 nM 4.93 Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insec... 29407965
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 31100.0 nM 4.51 Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insec... 29407965

Literature References

PubMed DOI Target Context # Activities
29407965 10.1016/j.ejmech.2018.01.068 3',5'-cyclic-AMP phosphodiesterase 4B 1
29407965 10.1016/j.ejmech.2018.01.068 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1

Data from ChEMBL 36 via Core Engine