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Compound Detail

CHEMBL2313234

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Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313234
Phase Preclinical
Structure Type MOL
InChI Key LZRGPVBUCASWQB-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.9
MW (Da)
3.74
ALogP
6
HBA
0
HBD
55.5
PSA (Ų)
0.53
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 C21H20ClN5O
MW 393.88
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.93

Activity Summary

IC50 11 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 8.64 8.58 2.3 3
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 7.48 7.48 33.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL6140
 IC50 7.47 7.4633 34.0 3
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 5.72 5.72 1910.0 1
Phosphodiesterase 6
CHEMBL2097163
 IC50 5.64 5.64 2280.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 5.31 5.31 4900.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 5.11 5.11 7760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.3 nM 8.64 In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cell... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.8 nM 8.55 Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation pr... 23260348
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2.8 nM 8.55 Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H... 25221665
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 33.0 nM 7.48 Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation p... 23260348
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 34.0 nM 7.47 In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 ce... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 35.0 nM 7.46 Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay 23260348
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 35.0 nM 7.46 Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]... 25221665
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 1910.0 nM 5.72 Inhibition of human recombinant PDE7A expressed in Sf9 cells by scintillation pr... 23260348
Phosphodiesterase 6 IC50 = 2280.0 nM 5.64 Inhibition of human recombinant PDE6AB expressed in Sf9 cells by scintillation p... 23260348
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 4900.0 nM 5.31 Inhibition of human recombinant PDE1B expressed in Sf9 cells by scintillation pr... 23260348
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 7760.0 nM 5.11 Inhibition of human recombinant PDE3A expressed in Sf9 cells by scintillation pr... 23260348

Literature References

PubMed DOI Target Context # Activities
23260348 10.1016/j.bmcl.2012.11.077 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 2
23260348 10.1016/j.bmcl.2012.11.077 Hippocampus 1
25221665 10.1021/ml500262u cGMP-dependent 3',5'-cyclic phosphodiesterase 1
25221665 10.1021/ml500262u Unchecked 1
24189054 10.1016/j.bmcl.2013.10.014 Unchecked 1
24189054 10.1016/j.bmcl.2013.10.014 Striatum 1
23260348 10.1016/j.bmcl.2012.11.077 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
23260348 10.1016/j.bmcl.2012.11.077 Brain 1
23260348 10.1016/j.bmcl.2012.11.077 Plasma 1
23260348 10.1016/j.bmcl.2012.11.077 Nucleic Acid 1
23260348 10.1016/j.bmcl.2012.11.077 Striatum 1
23260348 10.1016/j.bmcl.2012.11.077 Cortex 1
23260348 10.1016/j.bmcl.2012.11.077 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1
23260348 10.1016/j.bmcl.2012.11.077 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
23260348 10.1016/j.bmcl.2012.11.077 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
23260348 10.1016/j.bmcl.2012.11.077 3',5'-cyclic-AMP phosphodiesterase 4A 1
23260348 10.1016/j.bmcl.2012.11.077 cGMP-specific 3',5'-cyclic phosphodiesterase 1
23260348 10.1016/j.bmcl.2012.11.077 Phosphodiesterase 6 1
23260348 10.1016/j.bmcl.2012.11.077 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
23260348 10.1016/j.bmcl.2012.11.077 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1

Data from ChEMBL 36 via Core Engine