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Compound Detail

CHEMBL3693282

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Cc1nc2cccnc2n2c(-c3cc(OCC4CCOC4)ccc3Cl)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3693282
Phase Preclinical
Structure Type MOL
InChI Key AZQAPZPQRNXTJY-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

395.9
MW (Da)
3.72
ALogP
7
HBA
0
HBD
74.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClN5O2
MW 395.85
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

IC50 6 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.42 7.34 38.0 4
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.49 5.31 3260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 38.0 nM 7.42 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 38.0 nM 7.42 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 55.0 nM 7.26 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 55.0 nM 7.26 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 3260.0 nM 5.49 Radioactive Assay: For assessing activity of compounds on PDE10 inhibition, the ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 7333.0 nM 5.13 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -

Data from ChEMBL 36 via Core Engine