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Compound Detail

CHEMBL4636079

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C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636079
Phase Preclinical
Structure Type MOL
InChI Key FFPXPXOAFQCNBS-QMMMGPOBSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.7
MW (Da)
3.50
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12ClF3N4O
MW 356.74
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.71

Activity Summary

IC50 4 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL5169102
 IC50 7.66 7.66 22.0 1
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 7.26 7.26 55.0 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 5.85 5.85 1400.0 1

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 = 22.0 nM 7.66 Inhibition of mouse PDE9A expressed in baculovirus infected Sf9 insect cells usi... 33412421
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 55.0 nM 7.26 Inhibition of PDE9A (unknown origin) 32527553
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 55.0 nM 7.26 Inhibition of human recombinant PDE9A expressed in Sf9 cells assessed as inhibit... 37536210
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 1400.0 nM 5.85 Inhibition of human recombinant PDE1C expressed in Sf9 cells assessed as inhibit... 37536210

Literature References

PubMed DOI Target Context # Activities
32527553 10.1016/j.bmcl.2020.127254 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
33412421 10.1016/j.ejmech.2020.113123 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
37536210 10.1016/j.ejmech.2023.115682 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
37536210 10.1016/j.ejmech.2023.115682 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 1

Data from ChEMBL 36 via Core Engine