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Compound Detail

CHEMBL515728

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COc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515728
Phase Preclinical
Structure Type MOL
InChI Key OHOXTJAQCQVJEZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.83
ALogP
5
HBA
1
HBD
93.1
PSA (Ų)
0.70
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 C23H23NO6
MW 409.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.13

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.47 6.47 340.0 1
PBMC
CHEMBL613107
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 340.0 nM 6.47 Inhibition of human PDE4 19256507
PBMC IC50 = 36000.0 nM 4.44 Inhibition of TNFalpha production in LPS-stimulated human PBMC preincubated befo... 19256507

Literature References

PubMed DOI Target Context # Activities
19256507 10.1021/jm900210d Phosphodiesterase 4 1
19256507 10.1021/jm900210d PBMC 1
19256507 10.1021/jm900210d Blood 1

Data from ChEMBL 36 via Core Engine