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Compound Detail

CHEMBL551052

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CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551052
Phase Preclinical
Structure Type MOL
InChI Key OFRWMWHKNKWEHT-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
2.03
ALogP
10
HBA
1
HBD
103.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N6O4
MW 468.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.85

Activity Summary

IC50 6 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 10.15 10.15 0.1 2
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha
CHEMBL3878
 IC50 7.95 7.95 11.3 1
Unchecked
CHEMBL612545
 IC50 7.95 7.205 11.3 2
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 6.46 6.46 346.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 33.6 mL.min-1.kg-1 Rattus norvegicus
CL 33.0 mL.min-1.kg-1 Rattus norvegicus
F 21.0 % Rattus norvegicus
F - % Rattus norvegicus
T1/2 3.2 hr Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus
Vd 1.6 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.07 nM 10.15 Inhibition of PDE5 19539468
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.07 nM 10.15 Inhibition of PDE5 19631533
Unchecked IC50 = 11.3 nM 7.95 Inhibition of PDE6 19539468
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha IC50 = 11.3 nM 7.95 Inhibition of PDE6 19631533
Unchecked IC50 = 346.0 nM 6.46 Inhibition of PDE11 19539468
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 346.0 nM 6.46 Inhibition of PDE11 19631533

Literature References

PubMed DOI Target Context # Activities
19631533 10.1016/j.bmcl.2009.07.019 Unchecked 16
19631533 10.1016/j.bmcl.2009.07.019 Rattus norvegicus 4
19539468 10.1016/j.bmcl.2009.06.004 Rattus norvegicus 4
19539468 10.1016/j.bmcl.2009.06.004 Unchecked 2
21955943 10.1016/j.bmcl.2011.08.106 Unchecked 2
19539468 10.1016/j.bmcl.2009.06.004 Plasma 1
19539468 10.1016/j.bmcl.2009.06.004 No relevant target 1
19539468 10.1016/j.bmcl.2009.06.004 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19631533 10.1016/j.bmcl.2009.07.019 cGMP-specific 3',5'-cyclic phosphodiesterase 1
19631533 10.1016/j.bmcl.2009.07.019 Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha 1
19631533 10.1016/j.bmcl.2009.07.019 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
19539468 10.1016/j.bmcl.2009.06.004 Liver microsomes 1
19631533 10.1016/j.bmcl.2009.07.019 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
19631533 10.1016/j.bmcl.2009.07.019 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
19631533 10.1016/j.bmcl.2009.07.019 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 1
19631533 10.1016/j.bmcl.2009.07.019 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
19631533 10.1016/j.bmcl.2009.07.019 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
19631533 10.1016/j.bmcl.2009.07.019 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1
19631533 10.1016/j.bmcl.2009.07.019 3',5'-cyclic-AMP phosphodiesterase 4A 1
19631533 10.1016/j.bmcl.2009.07.019 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine