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Compound Detail

CHEMBL5647232

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COc1ccc(CNc2nc(N(CCO)CCO)nc3c2[nH]c(=O)n3C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5647232
Phase Preclinical
Structure Type MOL
InChI Key PNROCVKVRSRTPH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
1.11
ALogP
9
HBA
4
HBD
128.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N6O4
MW 416.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.02

Activity Summary

IC50 3 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.4 7.4 40.0 1
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 7.05 7.05 90.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.75 5.75 1780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 40.0 nM 7.4 Inhibition of his-tagged recombinant human PDE5A catalytic domain (E535 to Q860 ... 37918035
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' IC50 = 90.0 nM 7.05 Inhibition of full-length recombinant human PDE6C using [3H]-cGMP as substrate i... 37918035
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 1780.0 nM 5.75 Inhibition of his-tagged recombinant human PDE4D catalytic domain (T86 to S413 r... 37918035

Literature References

PubMed DOI Target Context # Activities
37918035 10.1016/j.ejmech.2023.115893 Unchecked 11
37918035 10.1016/j.ejmech.2023.115893 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
37918035 10.1016/j.ejmech.2023.115893 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
37918035 10.1016/j.ejmech.2023.115893 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
37918035 10.1016/j.ejmech.2023.115893 3',5'-cyclic-AMP phosphodiesterase 4D 1
37918035 10.1016/j.ejmech.2023.115893 cGMP-specific 3',5'-cyclic phosphodiesterase 1
37918035 10.1016/j.ejmech.2023.115893 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
37918035 10.1016/j.ejmech.2023.115893 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
37918035 10.1016/j.ejmech.2023.115893 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
37918035 10.1016/j.ejmech.2023.115893 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
37918035 10.1016/j.ejmech.2023.115893 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
37918035 10.1016/j.ejmech.2023.115893 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1

Data from ChEMBL 36 via Core Engine