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Compound Detail

CHEMBL3331517

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CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331517
Phase Preclinical
Structure Type MOL
InChI Key GSHAVWDELPHUJH-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.0
MW (Da)
4.92
ALogP
7
HBA
0
HBD
64.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28ClN5O2
MW 465.99
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.70

Activity Summary

IC50 6 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 8.11 8.1067 7.7 3
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL6140
 IC50 5.8 5.795 1600.0 2
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.79 5.79 1622.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 7.7 nM 8.11 Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H... 25221665
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 7.8 nM 8.11 In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cell... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 8.0 nM 8.1 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 1600.0 nM 5.8 In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 ce... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 1622.0 nM 5.79 Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]... 25221665
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 1622.0 nM 5.79 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -

Literature References

PubMed DOI Target Context # Activities
25221665 10.1021/ml500262u Unchecked 1
25221665 10.1021/ml500262u cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
25221665 10.1021/ml500262u cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine