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Compound Detail

CHEMBL3693314

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Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4COCC4O)ccc3Cl)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3693314
Phase Preclinical
Structure Type MOL
InChI Key BMHAOZUJNXVLNI-UHFFFAOYSA-N
2
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

437.9
MW (Da)
3.32
ALogP
8
HBA
1
HBD
94.7
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 C22H20ClN5O3
MW 437.89
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.67

Activity Summary

IC50 18 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 9.0 7.975 1.0 12
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 7.21 6.7583 61.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 1.0 nM 9.0 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.0 nM 8.7 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.0 nM 8.7 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 8.0 nM 8.1 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 8.0 nM 8.1 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 37.0 nM 7.43 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 37.0 nM 7.43 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 45.0 nM 7.35 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 45.0 nM 7.35 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 54.0 nM 7.27 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 54.0 nM 7.27 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 61.0 nM 7.21 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 61.0 nM 7.21 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 66.0 nM 7.18 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 241.0 nM 6.62 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 663.0 nM 6.18 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 713.0 nM 6.15 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -

Data from ChEMBL 36 via Core Engine