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Compound Detail

CHEMBL5978036

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Cc1cnc(C2CCC2c2nc3c(c(C#N)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5978036
Phase Preclinical
Structure Type MOL
InChI Key DBCMPEFUKVOJOC-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
3.77
ALogP
8
HBA
1
HBD
126.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19F3N8O
MW 480.45
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 Ki 10.4 8.6233 0.0 6

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 = 0.04 nM 10.4 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 0.04 nM 10.4 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 = 2.2 nM 8.66 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 2.2 nM 8.66 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 = 154.0 nM 6.81 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 154.0 nM 6.81 Enzyme Assay: Assays for PDE 1 through 11 were performed in parallel at room tem... -

Data from ChEMBL 36 via Core Engine