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Compound Detail

CHEMBL3331521

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CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331521
Phase Preclinical
Structure Type MOL
InChI Key JJQZDOKXARNTKH-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.66
ALogP
8
HBA
0
HBD
77.7
PSA (Ų)
0.41
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 C24H28N6O2
MW 432.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.71

Activity Summary

IC50 10 meas. best 8.13
EC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 8.13 8.004 7.4 5
Rattus norvegicus
CHEMBL376
 EC50 7.68 7.68 21.0 1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 5.67 5.67 2138.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL6140
 IC50 5.39 5.3525 4100.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 305.0 ng.hr.mL-1 Rattus norvegicus
AUC 1671.0 ng.hr.mL-1 Rattus norvegicus
CL 130.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1521.28 nM Rattus norvegicus
Fu 0.14 - Rattus norvegicus
Fu 0.31 - Rattus norvegicus
T1/2 0.31 hr Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
Tmax 0.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 7.4 nM 8.13 In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cell... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 10.1 nM 8.0 Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H... 25221665
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Inhibition of PDE2A (unknown origin) 28759228
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 10.0 nM 8.0 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 13.0 nM 7.89 In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cell... -
Rattus norvegicus EC50 = 21.0 nM 7.68 In-vivo occupancy at PDE2 in sc dosed Wistar rat brain using [3H]labeled compoun... 25221665
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 2138.0 nM 5.67 Inhibition of human PDE11A4 expressed in Sf9 cells by scintillation counting met... 25221665
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 4100.0 nM 5.39 In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 ce... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 4183.0 nM 5.38 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 4823.0 nM 5.32 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 = 4800.0 nM 5.32 In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 ce... -

Literature References

PubMed DOI Target Context # Activities
25221665 10.1021/ml500262u Rattus norvegicus 14
25221665 10.1021/ml500262u Plasma 8
25221665 10.1021/ml500262u Nucleic Acid 6
25221665 10.1021/ml500262u Brain 6
25221665 10.1021/ml500262u No relevant target 3
25221665 10.1021/ml500262u Unchecked 2
25221665 10.1021/ml500262u Liver microsome 2
25221665 10.1021/ml500262u Cytochrome P450 2C19 1
25221665 10.1021/ml500262u Cytochrome P450 2D6 1
25221665 10.1021/ml500262u Cytochrome P450 2C9 1
25221665 10.1021/ml500262u Cytochrome P450 1A2 1
25221665 10.1021/ml500262u Cytochrome P450 3A4 1
25221665 10.1021/ml500262u Salmonella typhimurium 1
25221665 10.1021/ml500262u Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
25221665 10.1021/ml500262u High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
25221665 10.1021/ml500262u High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
25221665 10.1021/ml500262u Phosphodiesterase 6 1
25221665 10.1021/ml500262u cGMP-specific 3',5'-cyclic phosphodiesterase 1
25221665 10.1021/ml500262u 3',5'-cyclic-AMP phosphodiesterase 4D 1
28759228 10.1021/acs.jmedchem.7b00709 cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine