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

CHEMBL497654

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(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497654
Phase Preclinical
Structure Type MOL
InChI Key PPCHTBBOSVKORE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
12
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.98
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H20O6
MW 368.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 1.45

Activity Summary

IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 4.34 4.34 45500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.0 hr -
T1/2 12.0 hr -
T1/2 12.0 hr -
T1/2 12.0 hr -
T1/2 12.0 hr -
T1/2 12.0 hr -
T1/2 12.0 hr Rattus norvegicus
T1/2 12.0 hr Rattus norvegicus
T1/2 12.0 hr Rattus norvegicus
T1/2 0.62 hr 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 = 45500.0 nM 4.34 Inhibition of human recombinant PDE5A1 expressed in COS7 cells 18778098

Literature References

PubMed DOI Target Context # Activities
38972080 10.1016/j.ejmech.2024.116646 ADMET 14
19523827 10.1016/j.bmcl.2009.05.103 Unchecked 6
38972080 10.1016/j.ejmech.2024.116646 No relevant target 6
19523827 10.1016/j.bmcl.2009.05.103 ATP-dependent translocase ABCB1 2
18778098 10.1021/np800049y cGMP-specific 3',5'-cyclic phosphodiesterase 1
18778098 10.1021/np800049y Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
19523827 10.1016/j.bmcl.2009.05.103 NCI/ADR-RES 1
19523827 10.1016/j.bmcl.2009.05.103 NON-PROTEIN TARGET 1
38972080 10.1016/j.ejmech.2024.116646 HepG2 1
38972080 10.1016/j.ejmech.2024.116646 4T1 1
38972080 10.1016/j.ejmech.2024.116646 Unchecked 1
38972080 10.1016/j.ejmech.2024.116646 NIH3T3 1

Data from ChEMBL 36 via Core Engine