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Compound Detail

CHEMBL6066018

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C[C@@H](c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c(C3CCC3c3ncc(C4CC4)cn3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6066018
Phase Preclinical
Structure Type MOL
InChI Key IZUNLAVGPGXIDZ-CDEQTRAXSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
4.34
ALogP
8
HBA
1
HBD
126.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21F3N8O
MW 506.49
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.93

Activity Summary

Ki 4 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 9.125 0.0 4

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 = 55.7 nM 7.25 Fluorescence Polarization Assay: Human PDE9 (PDE9A2, GenBank Accession No. NM_00... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A Ki = 55.7 nM 7.25 Enzyme Assay: Assays for PDE 1 through 11 were performed in parallel at room tem... -

Data from ChEMBL 36 via Core Engine