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

CHEMBL4794748

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
COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@H]1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794748
Phase Preclinical
Structure Type MOL
InChI Key FFAIVCGLKMKWII-FQEVSTJZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.33
ALogP
4
HBA
1
HBD
57.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O3
MW 363.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.51

Activity Summary

IC50 3 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.46 7.46 35.0 1
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 IC50 5.66 5.66 2200.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 35.0 nM 7.46 Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21... 32794708
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A IC50 = 2200.0 nM 5.66 Inhibition of human PDE10A catalytic domain (449 to 770 residues) using [3H]-cAM... 32794708
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 40000.0 nM 4.4 Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) using [3H]cAMP ... 32794708

Literature References

PubMed DOI Target Context # Activities
32794708 10.1021/acs.jmedchem.0c00983 Unchecked 11
32794708 10.1021/acs.jmedchem.0c00983 cGMP-specific 3',5'-cyclic phosphodiesterase 1
32794708 10.1021/acs.jmedchem.0c00983 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
32794708 10.1021/acs.jmedchem.0c00983 DNA topoisomerase 2-alpha 1
32794708 10.1021/acs.jmedchem.0c00983 DNA topoisomerase 1 1
32794708 10.1021/acs.jmedchem.0c00983 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
32794708 10.1021/acs.jmedchem.0c00983 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
32794708 10.1021/acs.jmedchem.0c00983 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
32794708 10.1021/acs.jmedchem.0c00983 3',5'-cyclic-AMP phosphodiesterase 4D 1
32794708 10.1021/acs.jmedchem.0c00983 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
32794708 10.1021/acs.jmedchem.0c00983 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
32794708 10.1021/acs.jmedchem.0c00983 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
32794708 10.1021/acs.jmedchem.0c00983 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
32794708 10.1021/acs.jmedchem.0c00983 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1

Data from ChEMBL 36 via Core Engine