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Compound Detail

CHEMBL1796023

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COc1cc(O)cc(C(=O)/C=C/c2ccc(OC)c(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1796023
Phase Preclinical
Structure Type MOL
InChI Key ZPDRRRPQEDFFBY-HWKANZROSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
3.01
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.66
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 C17H16O5
MW 300.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.59

Activity Summary

IC50 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-1
CHEMBL6093
 IC50 4.42 4.42 37680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-1 IC50 = 37680.0 nM 4.42 Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate... 21514702

Literature References

PubMed DOI Target Context # Activities
21514702 10.1016/j.ejmech.2011.03.057 Calmodulin-1 1
21514702 10.1016/j.ejmech.2011.03.057 Unchecked 1

Data from ChEMBL 36 via Core Engine