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Compound Detail

CHEMBL1915303

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COc1cc2c(cc1OC)N(C)C(=O)CN=C2C#Cc1ccccc1

Basic Information

ChEMBL ID CHEMBL1915303
Phase Preclinical
Structure Type MOL
InChI Key JNSUWWWQGPXZBN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.52
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O3
MW 334.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of bovine aortic PDE4 using cAMP as substrate in presence of cGMP 21920746

Literature References

PubMed DOI Target Context # Activities
21920746 10.1016/j.bmcl.2011.08.036 Unchecked 1

Data from ChEMBL 36 via Core Engine