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Compound Detail

CHEMBL2172732

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COc1ccc(/C=N/N(C)C(=O)c2ccc3c(c2)OCO3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172732
Phase Preclinical
Structure Type MOL
InChI Key AXVXAWMMPDOGNQ-VXLYETTFSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.54
ALogP
6
HBA
0
HBD
69.6
PSA (Ų)
0.62
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 C18H18N2O5
MW 342.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.56

Activity Summary

EC50 1 meas. best 6.27
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1
PBMC
CHEMBL613107
 EC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Inhibition of bovine PDE4 using [3H]cAMP as substrate 22891752
PBMC EC50 = 540.0 nM 6.27 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 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