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Compound Detail

CHEMBL3693281

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Cc1nc2cccnc2n2c(-c3cc(OC4CCOC4)ccc3Cl)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3693281
Phase Preclinical
Structure Type MOL
InChI Key RBIPQUPPQHENAE-UHFFFAOYSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.8
MW (Da)
3.47
ALogP
7
HBA
0
HBD
74.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5O2
MW 381.82
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.07

Activity Summary

IC50 14 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.15 6.86 71.0 10
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.29 5.1325 5100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 71.0 nM 7.15 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 71.0 nM 7.15 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 115.0 nM 6.94 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 115.0 nM 6.94 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 138.0 nM 6.86 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 138.0 nM 6.86 Radioactive Assay: For all experiments the Phosphodiesterase [3H]cAMP SPA Enzyme... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 207.0 nM 6.68 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 207.0 nM 6.68 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 216.0 nM 6.67 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 216.0 nM 6.67 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 5100.0 nM 5.29 Radioactive Assay: For assessing activity of compounds on PDE10 inhibition, the ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 6690.0 nM 5.17 Radioactive Assay: For assessing activity of compounds on PDE10 inhibition, the ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 9193.0 nM 5.04 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 9317.0 nM 5.03 Fluorescence Polarization Assay: The inhibition of PDE 2A or 10 enzyme activity ... -

Data from ChEMBL 36 via Core Engine