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Compound Detail

CHEMBL5572993

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O=c1c2nnc(C3(C4CC4)CC3)n2c2c(n1CC1CC1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572993
Phase Preclinical
Structure Type MOL
InChI Key DAJMAHYQLJFZEY-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.62
ALogP
5
HBA
0
HBD
52.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N4O
MW 324.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.30

Activity Summary

IC50 7 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 9.85 9.85 0.1 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 9.35 9.35 0.5 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A
CHEMBL3421
 IC50 9.0 9.0 1.0 2
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 4.92 4.92 12000.0 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 1C IC50 = 0.14 nM 9.85 Inhibition of PDE1C (unknown origin) expressed in Escherichia coli BL21 using [3... 38000211
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 0.14 nM 9.85 Inhibition of PDE1C (unknown origin) using [3H]-cAMP as substrate incubated for ... 38000211
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.45 nM 9.35 Inhibition of PDE1B (unknown origin) using [3H]-cGMP substrate incubated for 15 ... 38000211
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 0.45 nM 9.35 Inhibition of PDE1B (unknown origin) using [3H]-cAMP as substrate incubated for ... 38000211
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 1.0 nM 9.0 Inhibition of full-length recombinant human PDE1A using [3H]-cGMP as substrate i... 38000211
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A IC50 = 1.0 nM 9.0 Inhibition of PDE1A (unknown origin) using [3H]-cAMP as substrate incubated for ... 38000211
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 12000.0 nM 4.92 Inhibition of PDE4D (unknown origin) 38000211

Literature References

PubMed DOI Target Context # Activities
38000211 10.1016/j.ejmech.2023.115967 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 2
38000211 10.1016/j.ejmech.2023.115967 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 2
38000211 10.1016/j.ejmech.2023.115967 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 2
38000211 10.1016/j.ejmech.2023.115967 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
38000211 10.1016/j.ejmech.2023.115967 3',5'-cyclic-AMP phosphodiesterase 4D 1
38000211 10.1016/j.ejmech.2023.115967 cGMP-specific 3',5'-cyclic phosphodiesterase 1
38000211 10.1016/j.ejmech.2023.115967 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1

Data from ChEMBL 36 via Core Engine