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Compound Detail

CHEMBL310143

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310143
Phase Preclinical
Structure Type MOL
InChI Key OMBWXFIZADXIQW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
7.34
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42N2O3
MW 514.71
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.23

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 5.012 nM 8.3 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