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Compound Detail

CHEMBL84614

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84614
Phase Preclinical
Structure Type MOL
InChI Key IAQZKDQBUKXOIW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.18
ALogP
5
HBA
1
HBD
88.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N2O5
MW 468.59
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 7.8 7.8 15.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 15.85 nM 7.8 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