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Compound Detail

CHEMBL5898437

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CC(c1ccc(C2CC2)nc1)n1nc(C#N)c2c(=O)[nH]c(C3CCC3c3ncccn3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5898437
Phase Preclinical
Structure Type MOL
InChI Key GFVBNEXQGQGAKO-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.32
ALogP
8
HBA
1
HBD
126.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N8O
MW 438.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.94

Activity Summary

Ki 10 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 8.228 0.0 10

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 = 0.8 nM 9.1 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 0.8 nM 9.1 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 = 12.6 nM 7.9 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 12.6 nM 7.9 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 = 148.0 nM 6.83 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 148.0 nM 6.83 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 = 493.0 nM 6.31 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 493.0 nM 6.31 Enzyme Assay: Assays for PDE 1 through 11 were performed in parallel at room tem... -

Data from ChEMBL 36 via Core Engine