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Compound Detail

CHEMBL576952

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CC(C)Cn1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576952
Phase Preclinical
Structure Type MOL
InChI Key VWYPSWDBTYIGDI-CRAIPNDOSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
3.01
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O
MW 365.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.29

Activity Summary

IC50 4 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 6.82 6.815 150.0 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 5.83 5.825 1479.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 150.0 nM 6.82 Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA 19919087
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 154.88 nM 6.81 Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA 19919087
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1479.11 nM 5.83 Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA 19919087
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1500.0 nM 5.82 Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA 19919087

Literature References

PubMed DOI Target Context # Activities
19919087 10.1021/jm9015334 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 2
19919087 10.1021/jm9015334 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 2

Data from ChEMBL 36 via Core Engine