Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3360416

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360416
Phase Preclinical
Structure Type MOL
InChI Key UBBCZBKJYNXHGT-LBPRGKRZSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
2.68
ALogP
7
HBA
3
HBD
113.9
PSA (Ų)
0.59
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 C20H24N6O3
MW 396.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.54

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 8.52 8.52 3.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.38 6.38 417.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.85 5.85 1400.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 5.64 5.64 2300.0 1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 4.75 4.75 17900.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 4.48 4.48 33300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 3.0 nM 8.52 Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP... 25432025
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 417.0 nM 6.38 Inhibition of PDE5A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP... 25432025
Phosphodiesterase 4 IC50 = 1400.0 nM 5.85 Inhibition of PDE4D2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP... 25432025
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 2300.0 nM 5.64 Inhibition of PDE1B2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP... 25432025
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 17900.0 nM 4.75 Inhibition of PDE7A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP... 25432025
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 33300.0 nM 4.48 Inhibition of PDE10A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAM... 25432025

Literature References

PubMed DOI Target Context # Activities
25432025 10.1021/jm500836h Unchecked 5
25432025 10.1021/jm500836h ADMET 2
25432025 10.1021/jm500836h High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
25432025 10.1021/jm500836h Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
25432025 10.1021/jm500836h Phosphodiesterase 4 1
25432025 10.1021/jm500836h cGMP-specific 3',5'-cyclic phosphodiesterase 1
25432025 10.1021/jm500836h High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
25432025 10.1021/jm500836h High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
25432025 10.1021/jm500836h cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
25432025 10.1021/jm500836h Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine