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Compound Detail

CHEMBL1915293

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CCOc1cc2c(cc1OCC)C(c1cc3ccccc3s1)=NN(C)C(=O)C2

Basic Information

ChEMBL ID CHEMBL1915293
Phase Preclinical
Structure Type MOL
InChI Key LFDSCLOSMHJNJH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.47
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.64
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 C22H22N2O3S
MW 394.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 7.06 7.06 87.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 87.0 nM 7.06 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 2

Data from ChEMBL 36 via Core Engine