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Compound Detail

CHEMBL86208

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86208
Phase Preclinical
Structure Type MOL
InChI Key HTBYRUMURVKPFJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.01
ALogP
5
HBA
1
HBD
88.4
PSA (Ų)
0.55
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 C24H30N2O5
MW 426.51
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 2511.89 nM 5.6 Inhibition of phosphodiesterase 4 (PDE4) in human neutrophils 11472206

Literature References

PubMed DOI Target Context # Activities
11472206 10.1021/jm010838c Phosphodiesterase 4 1
11472206 10.1021/jm010838c Phosphodiesterase 3 1

Data from ChEMBL 36 via Core Engine