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Compound Detail

CHEMBL5823889

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CC(c1ccc(C(F)(F)F)cc1)n1nc(C#N)c2c(=O)[nH]c(C3CCC3c3ncccn3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5823889
Phase Preclinical
Structure Type MOL
InChI Key BKGRGWITJPSOOJ-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
4.07
ALogP
7
HBA
1
HBD
113.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F3N7O
MW 465.44
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

Ki 8 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 Ki 11.0 9.0025 0.0 8

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 Ki = 0.01 nM 11.0 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 0.01 nM 11.0 Enzyme Assay: Assays for PDE 1 through 11 were performed in parallel at room tem... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 1.8 nM 8.74 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 1.8 nM 8.74 Enzyme Assay: Assays for PDE 1 through 11 were performed in parallel at room tem... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 4.5 nM 8.35 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 4.5 nM 8.35 Enzyme Assay: Assays for PDE 1 through 11 were performed in parallel at room tem... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 12.1 nM 7.92 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 12.1 nM 7.92 Enzyme Assay: Assays for PDE 1 through 11 were performed in parallel at room tem... -

Data from ChEMBL 36 via Core Engine