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Compound Detail

CHEMBL4784075

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CCCCCn1c(-c2ccco2)nc2c(NCCCOC)ccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784075
Phase Preclinical
Structure Type MOL
InChI Key MAPVIKPJVDLTQE-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.33
ALogP
6
HBA
1
HBD
65.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N4O2
MW 342.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.39

Activity Summary

IC50 8 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 6.44 6.44 360.0 1
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 5.45 5.45 3530.0 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 5.16 5.16 6850.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.0 5.0 9970.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 4.57 4.57 27150.0 1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 4.47 4.47 34200.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 4.39 4.39 40640.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 4.27 4.27 53480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 360.0 nM 6.44 Inhibition of human recombinant PDE1B using cAMP as substrate incubated for 20 m... 33022582
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 3530.0 nM 5.45 Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 m... 33022582
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 6850.0 nM 5.16 Inhibition of human recombinant PDE2A using cGMP as substrate incubated for 20 m... 33022582
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 9970.0 nM 5.0 Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 20 ... 33022582
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 27150.0 nM 4.57 Inhibition of human recombinant PDE4D using cAMP as substrate incubated for 20 m... 33022582
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 34200.0 nM 4.47 Inhibition of human recombinant PDE7A using cAMP as substrate incubated for 20 m... 33022582
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 40640.0 nM 4.39 Inhibition of human recombinant PDE3A using cAMP as substrate incubated for 20 m... 33022582
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 53480.0 nM 4.27 Inhibition of human recombinant PDE5A using cGMP as substrate incubated for 20 m... 33022582

Literature References

PubMed DOI Target Context # Activities
33022582 10.1016/j.ejmech.2020.112854 Unchecked 2
33022582 10.1016/j.ejmech.2020.112854 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
33022582 10.1016/j.ejmech.2020.112854 3',5'-cyclic-AMP phosphodiesterase 4B 1
33022582 10.1016/j.ejmech.2020.112854 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
33022582 10.1016/j.ejmech.2020.112854 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
33022582 10.1016/j.ejmech.2020.112854 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
33022582 10.1016/j.ejmech.2020.112854 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
33022582 10.1016/j.ejmech.2020.112854 3',5'-cyclic-AMP phosphodiesterase 4D 1
33022582 10.1016/j.ejmech.2020.112854 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine