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Compound Detail

CHEMBL551250

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CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551250
Phase Preclinical
Structure Type MOL
InChI Key JURNIMBDYZFIHX-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
10
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 -1.71

Activity Summary

IC50 5 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.47 9.47 0.3 2
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha
CHEMBL3878
 IC50 7.21 7.21 61.8 1
Unchecked
CHEMBL612545
 IC50 7.21 6.535 61.8 2

Pharmacokinetic Data

Parameter Value Units Species
CL 178.0 mL.min-1.kg-1 Rattus norvegicus
F - % Rattus norvegicus
T1/2 3.4 hr Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
Vd 18.8 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 = 0.34 nM 9.47 Inhibition of PDE5 19539468
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.34 nM 9.47 Inhibition of PDE5 19631533
Unchecked IC50 = 61.8 nM 7.21 Inhibition of PDE6 19539468
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha IC50 = 61.8 nM 7.21 Inhibition of PDE6 19631533
Unchecked IC50 = 1390.0 nM 5.86 Inhibition of PDE11 19539468

Literature References

PubMed DOI Target Context # Activities
19539468 10.1016/j.bmcl.2009.06.004 Rattus norvegicus 5
19539468 10.1016/j.bmcl.2009.06.004 Unchecked 2
19539468 10.1016/j.bmcl.2009.06.004 Voltage-gated inwardly rectifying potassium channel KCNH2 2
19539468 10.1016/j.bmcl.2009.06.004 cGMP-specific 3',5'-cyclic phosphodiesterase 1
19539468 10.1016/j.bmcl.2009.06.004 Liver microsomes 1
19539468 10.1016/j.bmcl.2009.06.004 Plasma 1
19539468 10.1016/j.bmcl.2009.06.004 No relevant target 1
19631533 10.1016/j.bmcl.2009.07.019 Rattus norvegicus 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

Data from ChEMBL 36 via Core Engine