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Compound Detail

CHEMBL2387430

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COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387430
Phase Preclinical
Structure Type MOL
InChI Key DCQBHFJFGDDQBX-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
11
PK Parameters
10
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
2.51
ALogP
9
HBA
2
HBD
123.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O4
MW 464.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.64

Activity Summary

IC50 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 8.52 8.4933 3.0 3
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 6.25 6.25 562.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 4530.0 ng.hr.mL-1 Rattus norvegicus
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
F 78.0 % Rattus norvegicus
Fu 0.009 - Rattus norvegicus
Fu 0.032 - Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 0.5667 hr Homo sapiens
T1/2 1.5 hr Rattus norvegicus
Tmax 3.0 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 = 3.0 nM 8.52 Inhibition of PDE2A (unknown origin) 24189054
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 3.3 nM 8.48 Inhibition of PDE2 catalytic domain (unknown origin) 23597790
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 3.3 nM 8.48 Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at ro... -
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 562.0 nM 6.25 Inhibition of PDE4B catalytic domain (unknown origin) 23597790
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 562.0 nM 6.25 Inhibition of PDE4B (unknown origin) 24189054

Literature References

PubMed DOI Target Context # Activities
23597790 10.1016/j.bmcl.2013.03.082 Unchecked 18
23597790 10.1016/j.bmcl.2013.03.082 Rattus norvegicus 8
23597790 10.1016/j.bmcl.2013.03.082 Brain 2
23597790 10.1016/j.bmcl.2013.03.082 Plasma 2
23597790 10.1016/j.bmcl.2013.03.082 Liver microsomes 2
24189054 10.1016/j.bmcl.2013.10.014 Rattus norvegicus 2
23597790 10.1016/j.bmcl.2013.03.082 3',5'-cyclic-AMP phosphodiesterase 4B 1
23597790 10.1016/j.bmcl.2013.03.082 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
24189054 10.1016/j.bmcl.2013.10.014 3',5'-cyclic-AMP phosphodiesterase 4B 1
24189054 10.1016/j.bmcl.2013.10.014 cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine