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Compound Detail

CHEMBL18415

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CCOC(=O)COc1cc(OCC)cc2oc(-c3ccc(OCC)c(OCC)c3)c(OCC)c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18415
Phase Preclinical
Structure Type MOL
InChI Key WPRSAEZJLZBHJL-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
5.00
ALogP
9
HBA
0
HBD
102.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32O9
MW 500.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.01

Activity Summary

IC50 3 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.08 4.59 8300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8300.0 nM 5.08 Inhibition of rat brain cytosolic cAMP phosphodiesterase 6292419
Unchecked IC50 = 80000.0 nM 4.1 Inhibition of rat brain cytosolic cAMP phosphodiesterase 6292419

Literature References

PubMed DOI Target Context # Activities
6292419 10.1021/jm00352a019 Unchecked 4
6292419 10.1021/jm00352a019 Phosphodiesterase 1 1
6292419 10.1021/jm00352a019 cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine