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Compound Detail

CHEMBL473153

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COc1cccc(Nc2c(-c3nc(C)no3)cnc3ccc(S(C)(=O)=O)cc23)c1

Basic Information

ChEMBL ID CHEMBL473153
Phase Preclinical
Structure Type MOL
InChI Key HLCKGKHJAPEHPB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.75
ALogP
8
HBA
1
HBD
107.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O4S
MW 410.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.87

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
IC50 4.8 4.8 15848.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 15848.93 nM 4.8 Inhibition of human recombinant PDE4B by scintillation proximity assay 19195882

Literature References

PubMed DOI Target Context # Activities
19195882 10.1016/j.bmcl.2009.01.045 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine