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Compound Detail

CHEMBL315762

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)c2c1OC1(CCCC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315762
Phase Preclinical
Structure Type MOL
InChI Key KWSQCXSDPNEXCF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
5.79
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N2O3
MW 448.61
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.18

Activity Summary

IC50 2 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 9.2 9.2 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 0.631 nM 9.2 Inhibition of phosphodiesterase 4 (PDE4) in human neutrophils 11472206
Phosphodiesterase 4 IC50 = 0.631 nM 9.2 Inhibitory concentration against phosphodiesterase 4 (PDE4) in cytosol of human ... 12036360

Literature References

PubMed DOI Target Context # Activities
11472206 10.1021/jm010838c Phosphodiesterase 4 1
11472206 10.1021/jm010838c Phosphodiesterase 3 1
12036360 10.1021/jm0110340 Phosphodiesterase 4 1
12036360 10.1021/jm0110340 Mus musculus 1

Data from ChEMBL 36 via Core Engine