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Compound Detail

CHEMBL2172708

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COc1cccc(C(=O)N(C)/N=C/c2ccc(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172708
Phase Preclinical
Structure Type MOL
InChI Key JYQNHTQCOXZRGR-XDHOZWIPSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.82
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O4
MW 328.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 6.54
EC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.54 5.945 290.0 2
PBMC
CHEMBL613107
 EC50 5.9 5.9 1270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 290.0 nM 6.54 Inhibition of bovine PDE4 using [3H]cAMP as substrate 22891752
PBMC EC50 = 1270.0 nM 5.9 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 22891752
Unchecked IC50 = 4500.0 nM 5.35 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