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Compound Detail

CHEMBL564374

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CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564374
Phase Preclinical
Structure Type MOL
InChI Key KSAKYDGQTISGJC-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
6
PK Parameters
11
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 -1.94

Activity Summary

IC50 6 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.62 8.58 2.4 2
Unchecked
CHEMBL612545
 IC50 6.5 6.1475 317.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 67.6 mL.min-1.kg-1 Rattus norvegicus
CL 67.6 mL.min-1.kg-1 Rattus norvegicus
F 23.0 % Rattus norvegicus
T1/2 3.1 hr Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
Vd 8.0 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 = 2.4 nM 8.62 Inhibition of PDE5 19540112
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 2.9 nM 8.54 Inhibition of PDE5 19539468
Unchecked IC50 = 317.0 nM 6.5 Inhibition of PDE6 19540112
Unchecked IC50 = 339.0 nM 6.47 Inhibition of PDE6 19539468
Unchecked IC50 = 1540.0 nM 5.81 Inhibition of PDE11 19539468
Unchecked IC50 = 1540.0 nM 5.81 Inhibition of PDE11 19540112

Literature References

PubMed DOI Target Context # Activities
19539468 10.1016/j.bmcl.2009.06.004 Rattus norvegicus 4
19540112 10.1016/j.bmcl.2009.06.012 Unchecked 4
19539468 10.1016/j.bmcl.2009.06.004 Unchecked 2
19540112 10.1016/j.bmcl.2009.06.012 Rattus norvegicus 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 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19539468 10.1016/j.bmcl.2009.06.004 Plasma 1
19539468 10.1016/j.bmcl.2009.06.004 No relevant target 1
19540112 10.1016/j.bmcl.2009.06.012 cGMP-specific 3',5'-cyclic phosphodiesterase 1
19540112 10.1016/j.bmcl.2009.06.012 No relevant target 1

Data from ChEMBL 36 via Core Engine