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Compound Detail

CHEMBL2172720

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COc1ccc(/C=N/N(C)C(=O)c2ccc(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172720
Phase Preclinical
Structure Type MOL
InChI Key RJGXXNTZSGVLHQ-UDWIEESQSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.83
ALogP
6
HBA
0
HBD
69.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O5
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 6.52
EC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.52 5.3333 300.0 3
PBMC
CHEMBL613107
 EC50 5.93 5.93 1180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 Inhibition of bovine PDE4 using [3H]cAMP as substrate 22891752
PBMC EC50 = 1180.0 nM 5.93 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 22891752
Unchecked IC50 = 17600.0 nM 4.75 Inhibition of PDE6 22891752
Unchecked IC50 = 18800.0 nM 4.73 Inhibition of bovine PDE3 using [3H]cAMP as substrate 22891752

Literature References

PubMed DOI Target Context # Activities
22891752 10.1021/jm300514y Unchecked 7
22891752 10.1021/jm300514y Mus musculus 6
22891752 10.1021/jm300514y PBMC 2
22891752 10.1021/jm300514y cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine