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Compound Detail

CHEMBL168005

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COC(=O)c1cccc(Oc2ncccc2C(=O)NCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168005
Phase Preclinical
Structure Type MOL
InChI Key UPDCLFUWDJXXLO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.59
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.68
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 C21H18N2O4
MW 362.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2094267
 IC50 5.85 5.515 1400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 1400.0 nM 5.85 Inhibition of [3H]cAMP (NEN NET-275) binding to Calcium-Independent Phosphodiest... 1825116
Phosphodiesterase 4 IC50 = 6600.0 nM 5.18 Inhibition of [3H]rolipram binding to rat brain membranes. 1825116

Literature References

PubMed DOI Target Context # Activities
1825116 10.1021/jm00105a015 Phosphodiesterase 4 2
1825116 10.1021/jm00105a015 Mus musculus 1

Data from ChEMBL 36 via Core Engine