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Compound Detail

CHEMBL574449

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C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574449
Phase Preclinical
Structure Type MOL
InChI Key VBTOPTREEDAWSQ-CXAGYDPISA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.88
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F3N6O
MW 446.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

IC50 4 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 7.8 7.8 15.8 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 6.72 6.715 190.0 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 = 15.85 nM 7.8 Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA 19919087
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 16.0 nM 7.8 Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA 19919087
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 190.0 nM 6.72 Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA 19919087
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 194.98 nM 6.71 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